Ogata Lab., Dept. Mech. Sci. and Bioeng., Grad. School Eng. Sci., Osaka Univ.

Deformation and strength of materials

Masato Wakeda, Tomohito Tsuru, Masanori Kohyama, Taisuke Ozaki, Hideaki Sawada, Mitsuhiro Itakura, and Shigenobu Ogata, “Chemical misfit origin of solute strengthening in iron alloys”,Acta Materialia, 131 (2017) 445-456.

In this first-principles study, we investigate the effect of many kinds of substitutional solute species on screw dislocation motion in bcc-Fe, dominating the strength of dilute Fe alloys. Most of the solute species show a significant interaction with the dislocation core, while only several solute species among them, such as Si, P, and Cu, significantly lower the Peierls potential of the screw dislocation motion. A firstprinciples interaction energy with the “Easy-core” structure excellently correlates with the change in the g-surface caused by solute atoms (i.e., chemical misfit). Based on the interaction energy, we predicted the effect of each species on macroscopic critical resolved shear stress (CRSS) of the dilute Fe alloy. The CRSS at low and high temperature for various alloys basically agree with experiment CRSS. These results provide a novel understanding of the interaction between a screw dislocation and solute species from the first-principles.

Wen-Tong Geng, Liang Wan, Jun-Ping Du, Akio Ishii, Nobuyuki Ishikawa, Hajime Kimizuka, and Shigenobu Ogata, “Hydrogen bubble nucleation in α-iron”,Scripta Materialia, 134 (2017) 105-109.

Wereport a first-principles study on how H2 molecules emerge in a nanovoid inα-iron. In a 9-vacancy void, after the walls are decorated with 24 H atoms, only H-dimers are allowed to be adsorbed on the walls; whereas in a spherical 27-vacancy void, H2 molecules start to appear in the center of the void after the walls are saturated by 54 H atoms. The bubble pressure can reach 3.5 GPa, comparable to the measured H2 pressure in blisters at the micrometer scale. The H-saturated nanovoid attracts vacancy more strongly than does the pristine nanovoid through strong H-vacancy interaction.

Liang Wan, Akio Ishii, Jun-Ping Du, Wei-Zhong Han, Qingsong Mei, and Shigenobu Ogata, “Atomistic modeling study of a strain-free stress driven grain boundary migration mechanism”, Scripta Materialia, 134 (2017) 52-56.

A recent experiment (Scripta Mater., 65:990, 2011) shows that the Σ7 {132}/{132} grain boundary in Al can migrate under external stress but produces no strain. Here, based on a bi-crystallographic analysis, an atomic shuffling path was identified as the feasible mechanism for this grain boundary migration. By a density functional theory calculation, it reveals that the enthalpy barrier of this atomic shuffling path increases by external shear stress applied with shear of the grain boundary along the tilt axis〈111〉, which is in good agreement with experimentally measured shear-direction-dependence of activation enthalpy for this grain boundary migration.

Tetsuo Mohri, Ying Chen, Masanori Kohyama, Shigenobu Ogata, Arkapol Saengdeejing, Somesh Kumar Bhattacharya, Masato Wakeda, Shuhei Shinzato, and Hajime Kimizuka, “Mechanical properties of Fe-rich Si alloy from Hamiltonian”,npj Computational Materials, 3 (2017) 1-14.

The physical origins of the mechanical properties of Fe-rich Si alloys are investigated by combining electronic structure calculations with statistical mechanics means such as the cluster variation method, molecular dynamics simulation, etc, applied to homogeneous and heterogeneous systems. Firstly, we examined the elastic properties based on electronic structure calculations in a homogeneous system and attributed the physical origin of the loss of ductility with increasing Si content to the combined effects of magneto-volume and D03 ordering. As a typical example of a heterogeneity forming a microstructure, we focus on grain boundaries, and segregation behavior of Si atoms is studied through high-precision electronic structure calculations. Two kinds of segregation sites are identified: looser and tighter sites. Depending on the site, different segregation mechanisms are revealed. Finally, the dislocation behavior in the Fe–Si alloy is investigated mainly by molecular dynamics simulations combined with electronic structure calculations. The solid-solution hardening and softening are interpreted in terms of two kinds of energy barriers for kink nucleation and migration on a screw dislocation line. Furthermore, the clue to the peculiar work hardening behavior is discussed based on kinetic Monte Carlo simulations by focusing on the preferential selection of slip planes triggered by kink nucleation.

Ichiro Kawarada, Ruixiao Zheng, Akinobu Shibata, Hidetoshi Somekawa, Shigenobu Ogata, and Nobuhiro Tsuji, “Mechanical Properties and Deformation Mechanism of Mg–Y Alloy with Various Grain Sizes”,Magnesium Technology 2017, (2017) 283-287.

In the present study, a Mg–Y dilute alloy was provided for a severe plastic deformation by high pressure torsion (HPT) and subsequent annealing. After the HPT by 5 rotations, nanocrystalline (NC) structures with an average grain size of 240 nm having deformed characteristics were obtained. Subsequent annealing at various temperatures for 2–60 min resulted in fully recrystallized structures with different average grain sizes ranging from 0.66 to 8.13 μm. Good balance of tensile strength and ductility could be realized in the fine grained specimens. For the specimen having a mean grain size of 2.13 μm, the yield strength and total tensile elongation were 180 MPa and 37%, respectively, which were much higher than those of pure Mg with a similar grain size. The significant contribution of Y on the microstructure and mechanical properties is discussed.

Gurcan Aral, Yun-Jiang Wang, Shigenobu Ogata, and Adri C. T. van Duin, “Effects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulations”,Journal of Applied Physics, 120 (2016) 135104-1-15.

The influence of oxidation on the mechanical properties of nanostructured metals is rarely explored and remains poorly understood. To address this knowledge gap, in this work, we systematically investigate the mechanical properties and changes in the metallic iron (Fe) nanowires (NWs) under various atmospheric conditions of ambient dry O2 and in a vacuum. More specifically, we focus on the effect of oxide shell layer thickness over Fe NW surfaces at room temperature. We use molecular dynamics (MD) simulations with the variable charge ReaxFF force field potential model that dynamically handles charge variation among atoms as well as breaking and forming of the chemical bonds associated with the oxidation reaction. The ReaxFF potential model allows us to study large length scale mechanical atomistic deformation processes under the tensile strain deformation process, coupled with quantum mechanically accurate descriptions of chemical reactions. To study the influence of an oxide layer, three oxide shell layer thicknesses of ∼4.81 Å, ∼5.33 Å, and ∼6.57 Å are formed on the pure Fe NW free surfaces. It is observed that the increase in the oxide layer thickness on the Fe NW surface reduces both the yield stress and the critical strain. We further note that the tensile mechanical deformation behaviors of Fe NWs are dependent on the presence of surface oxidation, which lowers the onset of plastic deformation. Our MD simulations show that twinning is of significant importance in the mechanical behavior of the pure and oxide-coated Fe NWs; however, twin nucleation occurs at a lower strain level when Fe NWs are coated with thicker oxide layers. The increase in the oxide shell layer thickness also reduces the external stress required to initiate plastic deformation.

Jun-Ping Du, Yun-Jiang Wang, Yu-Chieh Lo, Liang Wan, and Shigenobu Ogata, “Mechanism transition and strong temperature dependence of dislocation nucleation from grain boundaries: An accelerated molecular dynamics study”,Physical Review B, 94 (2016) 104110-1-8.

Accelerated molecular dynamics reveals a mechanism transition and strong temperature dependence of dislocation nucleation from grain boundaries (GBs) in Cu. At stress levels up to ~ 90% of the ideal dislocation nucleation stress, atomic shuffling at the E structural unit in a GB acts as a precursor to dislocation nucleation, and eventually a single dislocation is nucleated. At very high stress levels near the ideal dislocation nucleation stress, a multiple dislocation is collectively nucleated. In these processes, the activation free energy and activation volume depend strongly on temperature. The strain-rate dependence of the critical nucleation stress is studied and the result shows that the mechanism transition from the shuffling-assisted dislocation nucleation mechanism to the collective dislocation nucleation mechanism occurs during the strain rate increasing from 10^-4 s-1 to 10^10 s-1. The findings of the mechanism transition and strong temperature dependence of GB dislocation nucleation have been missed in the previous conventional molecular dynamics studies.

Kazuki Matsubara, Hajime Kimizuka, Shigenobu Ogata, “Formation of {1121} twins from I1-type stacking faults in Mg: A molecular dynamics study”,Computational Materials Science, 122 (2016) 314-321.

The nature of the reaction and transient behavior of I1-type stacking faults (SFs) under shear stress was investigated to understand the role of I1 SFs in non-basal plastic deformation of Mg. This was because it has been suggested that I1 SFs formed via solute (such as Y) additions to Mg may act as the nucleation source of non-basal dislocations, which serve as important deformation modes to improve the workability. Crystal models of pure Mg containing an I1 SF were deformed by simple shear along the basal plane using molecular dynamics simulations with many-body interatomic potentials. The characteristic dissociation reaction was observed at the boundaries of the I1 SF, where < c+a > dislocations on the pyramidal plane, Shockley partial dislocations on the basal plane, and stair-rod dislocations were nucleated. Interestingly, instead of activation of the non-basal dislocations, {1121} twins were nucleated in theearly stage of the reaction and grew steadily as the applied stress was increased. It was suggested that the I1 SF was likely to act as a ‘‘reactive” defect to assist and accommodate the c-axis deformation. Further, the deformation-induced twin boundaries were found to act as moderate obstacles to dislocation movement on the basal planes in the Mg matrix, without significantly sacrificing its plasticity.

Narumasa Miyazaki, Masato Wakeda, Yun-Jiang Wang and Shigenobu Ogata, “Prediction of pressure-promoted thermal rejuvenation in metallic glasses”, npj Computational Materials, 2 (2016) 16013.

Rejuvenation is the structural excitation of glassy materials, and is a promising approach for improving the macroscopic deformability of metallic glasses. This atomistic study proposes the application of compressive hydrostatic pressure during the glass-forming quenching process and demonstrates highly rejuvenated glass states that have not been attainable without the application of pressure. Surprisingly, the pressure-promoted rejuvenation process increases the characteristic short- and medium-range order, even though it leads to a higher-energy glassy state. This ‘local order’–‘energy’ relation is completely opposite to conventional thinking regarding the relation, suggesting the presence of a well-ordered high-pressure glass/high-energy glass phase. We also demonstrate that the rejuvenated glass made by the pressure-promoted rejuvenation exhibits greater plastic performance than as-quenched glass, and greater strength and stiffness than glass made without the application of pressure. It is thus possible to tune the mechanical properties of glass using the pressure-promoted rejuvenation technique.

Ming-Shuai Ding, Jun-Ping Du, Liang Wan, Shigenobu Ogata, Lin Tian, Evan Ma, Wei-Zhong Han, Ju Li, and Zhi-Wei Shan, “Radiation-Induced Helium Nanobubbles Enhance Ductility in Submicron-Sized Single-Crystalline Copper”, Nano Letters, (2016) availiable online.

The workability and ductility of metals usually degrade with exposure to irradiation, hence the phrase “radiation damage”. Here, we found that helium (He) radiation can actually enhance the room-temperature deformability of submicron-sized copper. In particular, Cu single crystals with diameter of 100–300 nm and containing numerous pressurized sub-10 nm He bubbles become stronger, more stable in plastic flow and ductile in tension, compared to fully dense samples of the same dimensions that tend to display plastic instability (strain bursts). The sub-10 nm He bubbles are seen to be dislocation sources as well as shearable obstacles, which promote dislocation storage and reduce dislocation mean free path, thus contributing to more homogeneous and stable plasticity. Failure happens abruptly only after significant bubble coalescence. The current findings can be explained in light of Weibull statistics of failure and the beneficial effects of bubbles on plasticity. These results shed light on plasticity and damage developments in metals and could open new avenues for making mechanically robust nano- and microstructures by ion beam processing and He bubble engineering.

Xu-Sheng Yang, Yun-Jiang Wang, Hui-Ru Zhai, Guo-Yong Wang, Yan-Jing Su, L. H. Dai, Shigenobu Ogata, and Tong-Yi Zhang, “Time-, stress-, and temperature-dependent deformation in nanostructured copper: Creep tests and simulations”, Journal of the Mechanics and Physics of Solids, 94 (2016) 191-206.

In the present work, we performed experiments, atomistic simulations, and high-resolution electron microscopy (HREM) to study the creep behaviors of the nanotwinned (nt) and nanograined (ng) copper at temperatures of 22 °C (RT), 40 °C, 50 °C, 60 °C, and 70 °C. The experimental data at various temperatures and different sustained stress levels provide sufficient information, which allows one to extract the deformation parameters reliably. The determined activation parameters and microscopic observations indicate transition of creep mechanisms with variation in stress level in the nt-Cu, i.e., from the Coble creep to the twin boundary (TB) migration and eventually to the perfect dislocation nucleation and activities. The experimental and simulation results imply that nanotwinning could be an effective approach to enhance the creep resistance of twin-free ng-Cu. The experimental creep results further verify the newly developed formula (Yang et al., 2016) that describes the time-, stress-, and temperature-dependent plastic deformation in polycrystalline copper.

Kang Pyo Soa, Xiaohui Liua, Hideki Mori, Akihiro Kushima, Jong Gil Park, Hyoung Seop Kim, Shigenobu Ogata, Young Hee Lee, Ju Li, “Ton-scale metal–carbon nanotube composite: The mechanism of strengthening while retaining tensile ductility”, Extream Mechanics Letters, 8 (2016) 245-250.

One-dimensional carbon nanotubes (CNT), which are mechanically strong and flexible, enhance strength of the host metal matrix. However, the reduction of ductility is often a serious drawback. Here, we report significantly enhanced plastic flow strength, while preventing tensile ductility reduction, by uniformly dispersing CNTs in Al matrix. Nanoscale plasticity and rupturing processes near CNTs were observed by in-situ mechanical tests inside Transmission Electron Microscope (TEM). CNTs act like forest dislocations and have comparable density (∼10^14/m^2), and such 1D nano-dispersion hardening is studied in detail by in situ TEM and molecular dynamics simulations. Rupture-front blunting and branching are seen with in situ TEM, which corroborates the result from macro-scale tension tests that our Al+CNT nanocomposite is quite damage- and fault-tolerant. We propose a modified shear-lag model called “Taylor-dispersion” hardening model to highlight the dual roles of CNTs as load-bearing fillers and “forest dislocations” equivalent that harden the metal matrix, for the plastic strength of metal+CNT nanocomposite.

Akio Ishii, Ju Li and Shigenobu Ogata, “Shuffling-controlled versus strain-controlled deformation twinning: The case for HCP Mg twin nucleation”,International Journal of Plasticity, 82 (2016) 32-43.

The atomistic pathways of deformation twinning can be computed ab initio , and quantified by two variables: strain which describes shape change of a periodic supercell, and shuffling which describes non-affine displacements of the internal degrees of freedom. The minimum energy path involves juxta-position of both. But if one can obtain the same saddle point by continuously increasing the strain and relaxing the internal degrees of freedom by steepest descent, we call the path strain-controlled, and vice versa. Surprisingly, we find the View the MathML source{1012}〈1011〉 twinning of Mg is shuffling-controlled at the smallest lengthscale of the irreducible lattice correspondence pattern, that is, the reaction coordinate at the level of 4 atoms is dominated by non-affine displacements, instead of strain. Shuffling-controlled deformation twinning is expected to have different temperature and strain-rate sensitivities from strain-controlled deformation twinning due to relatively weaker strength of long-range elastic interactions, in particular at the twin nucleation stage. As the twin grows large enough, however, elastic interactions and displacive character of the transformation should always turn dominant.

Masakazu Tane, Hajime Kimizuka, Koji Hagihara, Shogo Suzuki, Tsuyoshi Mayama, Tohru Sekino, and Yu Nagai, “Effects of stacking sequence and short-range ordering of solute atoms on elastic properties of Mg-Zn-Y alloys with long-period stacking ordered structures”, Acta Materialia, 96 (2015) 170-188.

The effects of stacking sequence and short-range ordering of solute atoms on the elastic properties of Mg-Zn-Y alloy single crystals with an 18R- or 10H-type long-period stacking ordered (LPSO) structure were studied. Instead of single crystals, the growth of which can be quite difficult, two directionally solidified (DS) Mg-Zn-Y alloy polycrystals, mainly consisting of 18R- or 10H-type LPSO structure, were prepared. X-ray pole figure analyses revealed that fiber textures, which differed in the two prepared alloys, were formed in the DS polycrystals. For the DS polycrystals, a complete set of elastic constants was measured during cooling from 300 to 7.5 or 5.5 K. By analyzing the elastic stiffness of DS polycrystals on the basis of a newly developed inverse Voigt-Reuss-Hill approximation, in which the detailed crystallographic texture could be taken into account, the elastic stiffness components of the single-crystalline LPSO phases from 300 to 7.5 or 5.5 K were determined. The elastic properties of the 18R- and 10H-LPSO phases were also evaluated by first-principles calculations based on density functional theory. Comparison of the measured elastic properties at 5.5 or 7.5 K with the first-principles calculations revealed that the elastic properties of the LPSO phase were virtually dominated by the stacking sequence of the LPSO structures and the formation energy of short-range ordered solute atom clusters, formed at the four consecutive atomic stacking layers. Importantly, the effects of the formation energy and stacking sequence were significant in the elastic moduli related to the atomic bonding between the stacking layers.

Masato Wakeda, Junji Saida, Ju Li, Shigenobu Ogata, “Controlled Rejuvenation of Amorphous Metals with Thermal Processing”, Scientific Reports, 5, (2015) 10545-1-8.

Rejuvenation is the configurational excitation of amorphous materials and is one of the more promising approaches for improving the deformability of amorphous metals that usually exhibit macroscopic brittle fracture modes. Here, we propose a method to control the level of rejuvenation through systematic thermal processing and clarify the crucial feasibility conditions by means of molecular dynamics simulations of annealing and quenching. We also experimentally demonstrate rejuvenation level control in Zr55Al10Ni5Cu30 bulk metallic glass. Our local heat-treatment recipe (rising temperature above 1.1Tg, followed by a temperature quench rate exceeding the previous) opens avenue to modifying the glass properties after it has been cast and processed into near component shape, where a higher local cooling rate may be afforded by for example transient laser heating, adding spatial control and great flexibility to the processing.

Ryuichi Tarumi, Masato Wakeda, Yoji Shibutani, “Numerical Study on Shear Deformation of Cu-Zr Metallic Glass -Molecular Dynamics Simulation and Radial Basis Function Analysis-”, Journal of the Society of Mater ials Science, Japan, 64-3 (2015), pp. 163-168 [in Japanese].

We conducted molecular dynamics (MD) simulation on simple shear deformation of Cu-Zr metallic glass. A metallic glass model is prepared by rapid quench from an equilibrium melting state. Shear deformation process is simulated by applying stepwise affine-displacement which is followed by structural relaxation for a certain time interval. Present MD simulation demonstrated typical deformation behavior of metallic glasses including elastic response, yielding and nucleation and growth of shear bands in the atomistic scale. To obtain a course-grained picture of the deformation, we transformed the atomistic relative displacements into a continuously differentiable field using the Gauss-type radial basis function (RBF). This analysis revealed that local structural relaxation and their percolation play a dominant role on the formation of shear band. We also revealed that source and sink of divergence of the displacement velocity have a side-by-side configuration due to accommodative motion for relaxation. These results indicate that the continuous field transformation by RBF is effective to understand the plastic deformation mechanism of metallic glasses.

Wei-Zhong Han, Ling Huang, Shigenobu Ogata, Hajime Kimizuka, Zhao-Chun Yang, Christopher Weinberger, Qing-Jie Li, Bo-Yu Liu, Xi-Xiang Zhang, Ju Li, Evan Ma, Zhi-Wei Shan, “From “smaller is stronger” to “size-independent strength plateau”: towards measuring the ideal strength of iron”, Advanced Materials, published online 17 APR 2015.

The trend from “smaller is stronger” to “size-independent strength plateau” is observed in the compression of spherical iron nanoparticles. When the diameter of iron nanospheres is less than a critical value, the maximum contact pressure saturates at 10.7 GPa, corresponding to a local shear stress of ≈9.4 GPa, which is comparable to the theoretical shear strength of iron.

Shigeto Takebayashi, Kohsaku Ushioda, Naoki Yoshinaga, and Shigenobu Ogata, “Impact toughness of 0.3 mass % carbon tempered martensitic steels evaluated by instrumented Charpy test”, Mater. Sci. Forum, 783-786 (2014), 1033-1038.

The effect of tempering temperature on the impact toughness of 0.3 mass% carbon martensitic steels with prior austenite grain (PAG) size of about 6 μm and 30 μm were investigated. Instrumented Charpy impact test (ICIT) method was used to evaluate the impact toughness. The tempering temperature of 723K gives the largest difference in the Charpy impact energy at room temperature (RT) between the specimens with two different PAG sizes. Investigation of the test temperature dependence of Charpy impact energy in the 723K tempered steels shows a steep transition at around 200 K for the 6 μm PAG specimen, while it shows a continuous slow transition in a wide range of temperature for the 60 μm PAG specimen. ICIT waveform analysis shows that the fracture propagation energy in stead of the fracture initiation energy mainly controls the temperature dependence of the impact energy. The carbide size distribution in these two specimens was investigated by SEM and TEM. The 60 μm PAG specimen shows the distribution of coarser carbides than does the 6 μm PAG specimen, which seems to be the main reason for the observed difference between them in the Charpy impact energy and the other properties of impact fracture.

Shigenobu Ogata, “Diffusion Dynamics of Hydrogen and Carbon in Iron”, Bulletin of the Iron and Steel Institute of Japan, 19-11(2014), 745-750 [in Japanese].

Masakazu Tane, Yasuki Nagai, Hajime Kimizuka, Koji Hagihara, and Yoshihito Kawamura, "Elastic properties of a Mg-Zn-Y alloy single crystal with a long-period stacking ordered structure", Acta Materialia, 61-17 (2013) 6338-6351.

The elastic properties of an Mg85Zn6Y9 (at.%) alloy single crystal with a long-period stacking-ordered (LPSO) structure, synchronized with periodic enrichment of Zn and Y atoms, were investigated, the properties having remained unclear because of the difficulty in growing large single crystals. Directionally solidified (DS) Mg85Zn6Y9 alloy polycrystals consisting of a single phase of the 18R-type LPSO structure were prepared using the Bridgman technique. For the DS polycrystals, a complete set of elastic constants was measured with resonant ultrasound spectroscopy combined with electromagnetic acoustic resonance, in which the texture formed by the directional solidification was taken into account. By analyzing the elastic stiffness of DS polycrystals on the basis of a newly developed inverse Voigt-Reuss-Hill approximation, the elastic stiffness components of the single-crystalline LPSO phase were determined. It was revealed that the Young's modulus of the LPSO phase along <0001> in the hexagonal expression was clearly higher than that along <11-20>, and the Young's modulus and shear modulus were clearly higher than those of pure magnesium. These findings were validated by first-principles calculations based on density functional theory. Analyses by first-principles calculations and micromechanics modeling indicated that the long periodicity of the 18R-type stacking structure hardly enhanced the elastic modulus, whereas the Zn/Y-enriched atomic layers, containing stable short-range ordered clusters, exhibited a high elastic modulus, which contributed to the enhancement of the elastic modulus of the LPSO phase in the Mg-Zn-Y alloy.

Yoji Shibutani, Masato Wakeda, and Takamasa Yoshikawa, " Mechanics of Amorphous Metals(Elastic-Plastic Finite Element Analyses Using Inhomogeneous Defects Theory)", Transactions of the Japan society of mechanical engineers series A, 79-808 (2013) 1807-1817 [in Japanese].

Plastic deformation of amorphous metals is dependent on a mean stress (hydrostatic pressure), that is, compressible due to the random atomic structure. This property leads their intrinsic anisotropy on deformation. In addition, the localized shear bands occurring just after an elastic region do not allow the sufficient elongation. This is the crucial drawback of that material which has been strongly tried to overcome. In the present paper, a constitutive law based on the inhomogeneous defects theory and an evolutional law of defects density (equivalent to free volume) were formulated with the mean stress-dependent yield function. Several parameters used in the constitutive and the defects evolution laws were fitted to the experimental results. Finite element analyses were first performed using one element model to obtain the perfectly uniform deformation. Yield curves under some multiaxial stress states were obtained at room temperature. Employing the elastic limit as a yield stress and the parameter κ of 0.09 in Drucker-Prager yield criterion, the prediction agrees well to the FEM solutions. The uniaxial deformation behavior with an initial fluctuation of defects density using a block model, then, exhibits the localized shear bands after the maximum point, and the anisotropic angles of such bands to the stress axis were coincident with the experimental and the other computational results.

Masato Wakeda, Hajime Kimizuka, and Shigenobu Ogata, "Atomistic Study of Interaction between Screw Dislocation and Si Atom in Fe-Si Alloy", Journal of the Japan Institute of Metals, 77-10 (2013), pp.409-414.

Atomistic details of the interaction between screw dislocation and substitutional solute Si in Fe-Si alloy was investigated by atomistic modeling method. We developed an embedded atom method (EAM) potential for Fe-Si interaction based on the density functional theory calculations and then evaluated the interaction energy between Si and screw dislocation using the developed potential. The interaction energy is found to become larger as the Si atom approaches the screw dislocation. This indicates that attractive driving force acting between the Si atom and screw dislocation can lead to the athermal resistance. Using Nudged Elastic Band (NEB) method, we computed the energy barrier for screw dislocation glide associated with double kink formation, and found that the energy barrier is reduced by nearby existing Si atom. These results suggest that solute Si causes both solid-solution hardening and softening in Fe-Si alloys.

Yun-Jinag Wang, Guo-Jie Jason Gao, and Shigenobu Ogata, "Atomistic understanding of diffusion kinetics in nanocrystals from molecular dynamics simulations", Physical Review B, 88-11 (2013) 115413-1-7.

Understanding the grain size effect on diffusion in nanocrystals has been hampered by the difficulty of measuring diffusion directly in experiments. Here large-scale atomistic modeling is applied to understand the diffusion kinetics in nanocrystals. Enhanced short-circuit diffusivity is revealed to be controlled by the rule of mixtures for grain-boundary diffusion and lattice diffusion, which can be accurately described by the Maxwell-Garnett equation instead of the commonly thought Hart equation, and the thermodynamics of pure grain-boundary self-diffusion is not remarkably affected by varying grain size. Experimentally comparable Arrhenius parameters with atomic detail validate our results. We also propose a free-volume diffusion mechanism considering negative activation entropy and small activation volume. These help provide a fundamental understanding of how the activation parameters depend on size and the structure-property relationship of nanostructured materials from a physical viewpoint.

Shin Yamamoto, Yun-Jiang Wang, Akio Ishii, and Shigenobu Ogata, "Atomistic Design of High Strength Crystalline-Amorphous Nanocomposites", Materials Transactions, 54-9 (2013) 1592-1596.

There is a long-standing demand for materials which could simultaneously demonstrate multiple promising properties like high strength, good ductility and toughness. In this study, a three-dimensional bulk nanocomposite material which is composed of nanoscale crystalline metal and metallic glass is revealed to present high strength and potentially good ductility by molecular dynamics. A critical high strength is achieved by varying the ratio between crystalline and amorphous phase. The critical strength is revealed to be higher than that expected from the rule of mixture. The mechanism underlying the occurrence of critical strength in the nanocomposite is elucidated by the interaction between dislocation and matrix of amorphous phase. Our concept could guide the engineers to design more advanced bulk nanostructured materials.

Shigeto Takebayashi, Kohsaku Ushioda, Naoki Yoshinaga, and Shigenobu Ogata, "Effect of Carbide Size Distribution on the Impact Toughness of Tempered Martensitic Steels with Two Different Prior Austenite Grain Sizes Evaluated by Instrumented Charpy Test", Material Transactions, 54-7 (2013) 1110-1119.

The effect of tempering temperature on the impact toughness of 0.3 mass% carbon martensitic steels with prior austenite grain (PAG) size of about 6 and 60 μm was investigated. Instrumented Charpy impact test (ICIT) was used to evaluate the impact toughness. The tempering temperature of 723 K gives the largest difference in the Charpy impact energy at room temperature between the specimens with two different PAG sizes, where the finer PAG specimen shows higher impact energy at room temperature (RT). The other tempering temperatures do not show a significant difference as compared with that shown among the 723 K tempered specimens. Investigation of the test temperature dependence of Charpy impact energy in the 723 K tempered steels shows a steep transition at around 200 K for the 6 μm PAG specimen, while it shows a continuous slow transition in a wide range of temperatures for the 60 μm PAG specimen. ICIT waveform analysis of these steels shows that the fracture propagation energy mainly controls the temperature dependence of the impact energy, while the fracture initiation energy stays nearly constant against the variation of the test temperature. The carbide size distribution in these two specimens was investigated by secondary electron microscope (SEM) and transmission electron microscope (TEM). The 60 μm PAG specimen shows distribution of coarser carbide than does the 6 μm PAG specimen, which seems to give rise to the observed difference between them in the Charpy impact energy and the other properties of impact fracture.

Guo-Jie Jason Gao, Yun-Jiang Wang, Shigenobu Ogata, "Studying the elastic properties of nanocrystalline copper using a model of randomly packed uniform grains", Computational Materials Science, 79 (2013) 56-62.

We develop a new Voronoi protocol, which is a space tessellation method, to generate a fully dense (containing no voids) model of nanocrystalline copper with precise grain size control; we also perform uniaxial tensile tests using molecular dynamical (MD) simulations to measure the elastic moduli of the grain boundary and the grain interior components at 300 K. We find that the grain boundary deforms more locally compared with the grain core region under thermal vibrations and is elastically less stiff than the core component at finite temperature. The elastic modulus of the grain boundary is lower than 30% of that of the grain interior. Our results will aid in the development of more accurate continuum models of nanocrystalline metals.

Yun-jiang Wang, Akio Ishii, and Shigenobu Ogata, "Entropic effect on creep in nanocrystalline metals", Acta Materialia, 61-10 (2013) 3866-3871.

We report a significant entropic effect on creep of nanocrystalline metal using molecular dynamics. Our simulations reveal that the activation entropy may contribute a multiplicative factor of many orders of magnitude to the steady-state creep rate. The relationship between activation entropy and enthalpy obeys an empirical Meyer-Neldel compensation rule. The activation volume is found to decrease with increasing temperature for dislocation nucleation creep, which agrees well with experimental results. The study opens up an avenue for quantitatively discussing the entropic effects on various thermally activated deformations in nanocrystals.

Akio Ishii , Ju Li, and Shigenobu Ogata, "”Conjugate Channeling” Effect in Dislocation Core Diffusion: Carbon Transport in Dislocated BCC Iron", PloS one, 8-4 (2013) e60586-1-7.

Dislocation pipe diffusion seems to be a well-established phenomenon. Here we demonstrate an unexpected effect, that the migration of interstitials such as carbon in iron may be accelerated not in the dislocation line direction ξ, but in a conjugate diffusion direction. This accelerated random walk arises from a simple crystallographic channeling effect. c is a function of the Burgers vector b, but not ξ, thus a dislocation loop possesses the same everywhere. Using molecular dynamics and accelerated dynamics simulations, we further show that such dislocation-core-coupled carbon diffusion in iron has temperature-dependent activation enthalpy like a fragile glass. The 71° mixed dislocation is the only case in which we see straightforward pipe diffusion that does not depend on dislocation mobility.

Yun-Jiang Wang, Guo-Jie Jason Gao, and Shigenobu Ogata, "Size-dependent transition of deformation mechanism, and nonlinear elasticity in Ni3Al nanowires", Applied Physics Letters, 102, 041902-1-5 (2013).

A size-dependent transition of deformation mechanism is revealed in Ni3Al nanowire under atomistic uniaxial tension. Deformation twinning is replaced by phase transformation when the diameter of Ni3Al nanowire reduces to a critical value near 4?nm. Enhanced size-dependent nonlinear elasticity is observed in the nanowires, in comparison to their bulk counterpart which is benchmarked by combined density functional and atomistic study. This study provide fundamental understanding on the size-dependent deformation mechanisms of nanostructured alloys.

Shigenobu Ogata, "Prediction of Mechanical Properties of Materials from First-Principles", Journal of the Japan Society of Mechanical Engineers A, 78-791 (2012) 934-944. [in Japanese]

Current ability and expecting future development of Frst-principles predictive modeling for studying mechanicalproperties of materials is comprehensively discussed by means of introducing recent publications and reports. Particulary,I pick up topics for the elastic properties (e.g., elastic constants, elastic strain engineering, ideal strength), the plastic properties, (e.g., dislocation core properties, stacking faults, twinning), and the interfacial properties, (e.g., strength of grain boundaies, strength of interfaces composed of dissimilar matereials), which are necessary to understand materials behavior under external loadings.

Takehiro Yoshikawa, Toshiyuki Takayanagi, Hajime Kimizuka, and Motoyuki Shiga, "Quantum-thermal crossover of hydrogen and tritium diffusion in alpha-iron", Journal of Physical Chemistry C, 116-43 (2012) 23113-23119.

The diffusion coefficients of hydrogen (H) and tritium (T) in α-Fe have been computed using two approximate quantum dynamical techniques, that is, centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD), in the temperature range of T = 100-1000 K using the embedded atom method (EAM) potential. It has been found that the RPMD and CMD methods give very similar results. From a further analysis based on quantum transition-state theory (centroid density QTST) combined with path integral molecular dynamics (PIMD), it has been clear that there is a crossover between thermal and quantum mechanisms at about T = 500 and 300 K for H and T diffusions, respectively. The importance of nuclear quantum effects at low temperatures has been illustrated in terms of the effective free-energy surface map.

Akio Ishii, Shigenobu Ogata, Hajime Kimizuka, and Ju Li, "Adaptive-boost molecular dynamics simulation of carbon diffusion in iron", Physical Review B, 85-6 064303-1-7 (2012).

We have developed an accelerated molecular dynamics (MD) method to model atomic-scale rare events. In this method, a smooth histogram of collective variables is first estimated by canonical ensemble molecular dynamics calculations, and then a temperature-dependent boost potential is iteratively constructed to accelerate the MD simulation. This method not only allows us to observe the rare events but also to evaluate the profile of free energy and trial frequency along the reaction coordinate. We employed this method to study carbon diffusion in bcc iron and evaluated carbon's temperature-dependent diffusivity. The obtained diffusivities agree well with the experimental measurements. Even at low temperature for which, to the best of our knowledge, no experimental data are available, the diffusivity can be evaluated accurately. Additionally, we study carbon diffusion inside the edge dislocation core in bcc iron, and demonstrate the applicability of the method to rare events on a rugged free-energy surface.

Akio Ishii, Hajime Kimizuka, and Shigenobu Ogata, "Multi-replica Molecular Dynamics Modeling", Computational Materials Science, 54-1 (2012) 240-248.

We propose a new unified modeling concept, multi-replica molecular dynamics (MRMD), which is a collective designation for molecular dynamics (MD) or particle dynamics (PD) that simultaneously follows the time evolution of two or more replica systems. Numerous methods in various fields (physics, chemistry, biology, materials science, astronomy, etc.) can be classified in MRMD, such as parallel replica methods, the nudged elastic band method, path integral methods, replica exchange methods, and the multi-walker metadynamics method. However, the relations between these MRMD methods have not been clarified, and a global understanding or unified methodological framework remains to be presented. Therefore, herein, we discuss the relations between various MRMD methods to provide a comprehensive understanding of these methods. Then, with this understanding, we describe a concise implementation of MRMD into conventional domain- and particle-decomposition parallel MD program codes, instead of the somewhat intuitive replica-parallel implementation. Finally, we demonstrate examples of different MRMD calculations performed using our parallel MRMD program “ParaMrMD.”

Yun-jiang Wang, Akio Ishii, and Shigenobu Ogata, "Grain Size Dependence of Creep in Nanocrystalline Copper by Molecular Dynamics", Materials Transactions, 53-1 (2012) 156-160.

The grain size dependence of creep is critical to understand the plastic deformation mechanism of nanoscale metals. Here we used molecular dynamics to study the stress-induced grain size exponent transition in creep of nanocrystalline copper. The grain size exponent was found to initially increase with increasing stress, then decrease after some critical stress. The derived grain size exponents are in agreement with experimental results for diffusional and grain boundary sliding creep at low stress. While, the founded decreasing grain size exponent with increasing stress for dislocation nucleation creep in nanocrystal is in contrast with conventional materials. We propose a constitutive equation for dislocation nucleation governed creep in nanocrystal to explain its grain size dependence transition with stress.

Yun-Jiang Wang, Akio Ishii, and Shigenobu Ogata, "Transition of creep mechanism in nanocrystalline metals", Physical Review B, 84-22 (2011) 224102-1-7.

Understanding creep mechanisms with atomistic details is of great importance to achieve the mechanical and thermodynamical stabilities of nanocrystalline (NC) metals over a wide temperature range. Here we report a molecular dynamics analysis of creep in NC copper dominated by competing deformation mechanisms. We found the dominating creep mechanism transits from grain boundary (GB) diffusion to GB sliding, and then dislocation nucleation with increasing stress. The derived stress exponent, small activation volume of 0.1?10b3, and grain size exponent all agree quantitatively with experimental values. We proposed a stress-temperature deformation map in NC metals accommodated by the competition among different stress-driven, thermally activated processes. The model is general to answer the question why deformation mechanism transits with stress in NC metals.

Fanyan Meng, Guisheng Wang, Sanqiang Shi, and Shigenobu Ogata, "A streched carbon nanotube with a high-density of topological defect", Advanced Materials Research, 236-238 (2011) 2225-2228.

We have developed a theoretical method to obtain a single-walled carbon nanotube (SWCNT) with a high density of topological defects. Carbon nanotubes (CNTs) sustain elastic elongation up to 15-30% at low temperature because of the sufficiently high barrier of bond rotations. A large number of topological defects are activated simultaneously and widely distributed over the entire tube wall after heating the stretched tube to an elevated temperature. This is driven by the internal energy of the strained carbon nanotubes. The manner in which topological defects are distributed is affected by the initial strain and the heating temperature. Nanotubes with a large number of topological defects achieve the elongation without breaking.

Ryusuke Nakamura, Manabu Ishimaru, Akihiko Hirata, Kazuhisa Sato, Masakazu Tane, Hajime Kimizuka, T. Shudo, Toyohiko Konno, Hideo Nakajima, "Enhancement of nanovoid formation in annealed amorphous Al2O3 including W", Journal of Applied Physics, 110-6 (2011) 064324-1-7.

The effect of W on the nanovoid formation in annealed amorphous Al2O3 was studied by transmission electron microscopy and molecular dynamics simulations. A comparison of the void formation behavior in electron-beam deposited Al2O3 (without W) and resistance-heating deposited Al2O3 (with 10 at. % W) revealed that W enhances the formation and growth of nanovoids. An analysis of the pair distribution function (PDF) in both types of amorphous Al2O3 showed that the introduction of W into amorphous Al2O3 brings about a significant change in the amorphous structure. Furthermore, it was found by high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) that sub-nm sized W clusters exist in as-deposited Al2O3 prepared by resistance-heating and then dissolve in the amorphous matrix with annealing. The combination of PDF analysis and HAADF-STEM observation provides evidence that the enhancement of void formation originates in the heterogeneous short-range atomic configurations induced by the addition of W.

Hajime Kimizuka and Shigenobu Ogata, "Slow diffusion of hydrogen at a screw dislocation core in alpha-iron", Physical Review B, 84-2 (2011) 024116-1-6.

Here we demonstrate and characterize the H-diffusion behavior around a screw dislocation in body-centered cubic (bcc) α-Fe by performing path-integral molecular dynamics modeling and adopting an ab initio?based potential. Counterintuitively, our results indicate that the H diffusivity along the dislocation line is significantly lower than lattice diffusion. Thus, the “fast” pipe diffusion does not occur for H in α-Fe.

Hajime Kimizuka, Hideki Mori, and Shigenobu Ogata, "Effect of Temperature on Fast Hydrogen Diffusion in Iron: A Path-Integral Quantum Dynamics Approach", Physical Review B, 83-9 (2011) 094110-1-7.

Here we explicitly present the diffusion coefficients (D) and activation energies (Ea) of interstitial H in α-Fe over a temperature range of 100 to 1000 K. These values were predicted by applying path-integral molecular dynamics modeling based on first principles. The obtained D and Ea values exhibit clear non-Arrhenius temperature dependence and a transition from quantum to classical behavior at around 500 K. Our results show that the quantum effects not only significantly lower the diffusion barrier but also change the diffusion pathway even at room temperature; thus, fast diffusion becomes possible.

Hideki Mori, Hajime Kimizuka, and Shigenobu Ogata, "Microscopic Phase-Field Modeling of Edge and Screw Dislocation Core Structures and Peierls Stresses of BCC Iron", Journal of the Japan Institute of Metals, 75-2 (2011) 104-109. [in Japanese].

We investigate edge and screw dislocation core structures and Peierls stresses of BCC iron using microscopic phase-field (MPF) modeling. Parameters needed for the MPF modeling, such as the generalized-stacking-fault (GSF) energy, are determined based on first principles density functional theory (DFT) calculations. Screw dislocation core has six-fold symmetric structure and 0.05 nm width. The edge dislocation core is three times wider than the screw dislocation core. The Peierls stresses of edge and screw dislocations are estimated as 0.07 GPa and 2.8 GPa, respectively.

Hiroki Ushida, Shigenobu Ogata, and Hajime Kimizuka, "Molecular Dynamics Stability Analysis of fcc Crystal Against Local Share Deformation", Journal of the Society of Materials Science, Japan, 60-1 (2011) 71-78. [in Japanese].

We propose a framework that can be used to study the local thermodynamic stability of materials at finite temperatures, by reconstructing free energy surface based on metadynamics, constraint molecular dynamics and local atomic deformation tensor analysis methods. We apply the proposed framework to fcc embedded atom copper models, and estimate the activation energies, volumes, and critical local deformation tensor for a stacking fault nucleation event in copper single crystal.

Shigeto Takebayashi, Tomonori Kunieda, Naoki Yoshinaga, Kohsaku Ushioda, and Shigenobu Ogata, "Comparison of the Dislocation Density in Martensitic Steels Evaluated by Some X-ray Diffraction Methods", ISIJ International, 50-6 (2010) 875-882.

X-ray diffraction (XRD)-based modified Warren?Averbach (MWA) analysis, in comparison with the Williamson?Hall (WH) analysis, was applied to 0.3 mass% carbon martensitic steels, as-quenched and subsequently tempered at various temperatures, to give their dislocation densities. For the as-quenched martensite, the WH method gives a value of around 2.0×1016 m?2, which could be overestimated. Meanwhile, the MWA method gives a value of around 6.3×1015 m?2, which is below the possible upper limit of dislocation density, 1016 m?2. The MWA-derived value for the as-quenched steel seems to be 1.6?4.8 times higher than those expected from the precedent results derived by transmission electron microscope (TEM) observations. However, considering that the TEM-derived value gives the microscopically local average while the XRD-derived value gives the macroscopic average, such discrepancy between the TEM-derived value and MWA-derived value is tolerable. For the steels tempered at 723 K and 923 K, the MWA and WH methods give comparable values ranging in 1014 m?2, where the rearrangement of dislocation structure is observed by TEM. However, in these steels where the XRD peaks are narrower and the instrumental width of the present XRD system could be significant, care should be taken over the peak width correction.

Naohiro Toda, Hajime Kimizuka, and Shigenobu Ogata, "DFT-Based FEM Analysis of Nonlinear Effects on Indentation Process in Diamond Crystal", International Journal of Mechanical Sciences, 52-2 (2010) 303-308.

We apply a new framework of a finite-element method (FEM) analysis with constitutive relations based on density functional theory (DFT), as an efficient method to characterize the nonlinear and anisotropic elastic deformation of single-crystal diamond. In our scheme, the stress?strain relations are obtained during FEM analysis on the fly based on the plane-wave-based DFT total-energy calculations and their numerical database is simultaneously constructed, which enables us to obtain high-precision stress without any empirical parameters even under finite strained conditions. To check its validity and accuracy, the shear deformation behavior of diamond crystal is analyzed under the strained condition. Then we examine the nonlinear effects on the indentation deformation of diamond single crystal, by comparing the results from the DFT-based constitutive relations with those from the linear elastic ones.

Shigenobu Ogata, "Modeling and Simulation for Solid Materials", Bulletin of the Japan Society for Industrial and Applied Mathematics, 20-1 (2010) 57-63. [in Japanese]

Shigenobu Ogata, and Ju Li, "Toughness scale from first principles", Journal of Applied Physics, 106-11 (2009) 113534.-1-5

We correlate the experimentally measured fracture toughness of 24 metals and ceramics to their quantum mechanically calculated brittleness parameter. The brittleness parameter is defined as the ratio of the elastic energy density needed to spontaneously break bonds in shear versus in tension, and is a primitive-cell property. Under 300 GPa hydrostatic pressure, the model predicts that diamond has smaller brittleness than molybdenum at zero pressure, and thus should deform plastically without cracking at room temperature.

Hajime Kimizuka, Hideki Mori, Hiroki Ushida, and Shigenobu Ogata, "Evaluation of Hydrogen Diffusivity and Its Temperature Dependence in BCC Metals: A Path-Integral Centroid Molecular Dynamics Study", Journal of the Japan Institute of Metals, 73-8 (2009) 571-576. [in Japanese]

We have analyzed the diffusion behavior of interstitial hydrogen in bcc iron and niobium using path-integral centroid molecular dynamics (CMD) method, which can describe the real-time evolution of particles based on quantum statistical mechanics. In this study, the embedded-atom-method (EAM) potential model for the iron-hydrogen interaction is developed to reproduce the ab initio minimum energy path of hydrogen migration based on the density functional theory (DFT) data in the literature, while the description of niobium-hydrogen interaction is based on an empirical potential model. Time evolutions of mean-square displacements of hydrogen atoms in the two bulk metals are calculated at various temperatures, and then diffusion coefficients and activation energies of hydrogen migration are evaluated. Especially in the case of iron, the results are in good agreement with experimental measurements over a wide temperature range. In order to characterize the quantum effects on the hydrogen diffusion process, the CMD results are compared with those obtained from classical molecular dynamics method. The obtained results indicate that the quantum effects can play a significant role in hydrogen diffusivity over a wide temperature range in these bcc metals.

Hideki Mori, Hajime Kimizuka, and Shigenobu Ogata, "Dislocation Properties and Peierls Stress of BCC Iron Based on Generalized-Stacking-Fault Energy Surface by Using First Principles Calculations", Journal of the Japan Institute of Metals, 73-8 (2009) 595-600. [in Japanese]

We calculate the generalized-stacking-fault (GSF) energy surface of BCC iron by using first principles density functional theory (DFT). We employ the semidiscrete variational Peierls-Nabarro (SVPN) model to investigate the edge dislocation properties of BCC iron. The dislocation core width and Peierls stress are estimated as 0.20 nm and 80 MPa, respectively. We also estimate the GSF energy surface and dislocation properties using two different embedded atom method (EAM) potentials and compare with the DFT results.

Naohiro Toda, Hajime Kimizuka, and Shigenobu Ogata, "Density-Functional-Theory-Based Finite-Element Analysis of Diamond Single Crystal", Journal of Solid Mechanics and Materials Engineering, 3-3 (2009) 541-551.

We apply a finite-element analysis method based on first-principles density functional theory, to evaluate the nonlinear large elastic deformation of single-crystal diamond. The stress-strain relations are obtained during finite-element analysis on the fly based on the first-principles calculations and their numerical database is simultaneously constructed, which enables us to obtain high-precision stress without any empirical parameters even under finite strained conditions. The shear strength and mechanical behavior of diamond crystal are analyzed under various stress conditions, and then the uniaxial deformation of a diamond-crystal pillar model is examined through the present analysis method.

Ting Zhu, Ju Li, Shigenobu Ogata, and Sidney Yip, "Mechanics of Ultra-Strength Materials", MRS Bulletin, 34-3 (2009) 167-172.

Recent experiments on nanostructured materials, such as nanoparticles, nanowires, nanotubes, nanopillars, thin films, and nanocrystals have revealed a host of “ultra-strength” phenomena, defined by stresses in a material component generally rising up to a significant fraction (>1/10) of its ideal strength ? the highest achievable stress of a defect-free crystal at zero temperature. While conventional materials deform or fracture at sample-wide stresses far below the ideal strength, rapid development of nanotechnology has brought about a need to understand ultra-strength phenomena, as nanoscale materials apparently have a larger dynamic range of sustainable stress (“strength”) than conventional materials. Ultra-strength phenomena not only have to do with the shape stability and deformation kinetics of a component, but also the tuning of its physical and chemical properties by stress. Reaching ultra-strength enables “elastic strain engineering”, where by controlling the elastic strain field one achieves desired electronic, magnetic, optical, phononic, catalytic, etc. properties in the component, imparting a new meaning to Feynman’s statement “there’s plenty of room at the bottom”. This article presents an overview of the principal deformation mechanisms of ultra-strength materials. The fundamental defect processes that initiate and sustain plastic flow and fracture are described, and the mechanics and physics of both displacive and diffusive mechanisms are reviewed. The effects of temperature, strain rate and sample size are discussed. Important unresolved issues are identified.

Masahiro Yamamoto, Kohei Kunizawa, Akinori Fujinami, Shigenobu Ogata, and Yoji Shibutani, "Formation of Atomistic Island in Al Film Growth by Kinetic Monte Carlo", Journal of Computational Science and Technology, 3-1 (2009) 148-158.

Kinetic Monte Carlo (KMC) method realizes the millisecond or second order atomistic thin film growth. Twenty five kinds of events which may occur on Al(111) surface were classified. An attempt frequency and an activation energy of each event were defined using vibration analyses and nudged elastic band (NEB) method by which the minimum energy path (MEP) can be reasonably predicted. Temperature and deposition rate dependences of Al(111) film growth were intensively investigated in the present paper. The higher temperature and the lower rate drive the layer-by-layer film structural change. Two types of islands (fcc and hcp) were seen by modeling without considering the events of diffusion of dimer and trimer, while only fcc islands remain with considering such events. Thus, we find that the primitive events of diffusion of dimer and trimer take important roles in determination of surface morphology.

Shigenobu Ogata, Yoshitaka Umeno, and Masanori Kohyama, "First-Principles Approaches to Intrinsic Strength and Deformation of Materials: Perfect Crystals, Nano-Structures, Surfaces and Interfaces", Modelling and Simulation in Materials Science and Engineering, 17-1 (2009) 013001-1-33.

First-principles studies on the intrinsic mechanical properties of various materials and systems through ab initio tensile and shear testing simulations based on density-functional theory are reviewed. For various materials, ideal tensile and shear strength and features of the deformation of bulk crystals without any defects have been examined, and the relation with the bonding nature has been analyzed. The surfaces or low-dimensional nano-structures reveal peculiar strength and deformation behavior due to local different bonding nature. For grain boundaries and metal/ceramic interfaces, tensile and shear behaviors depend on the interface bonding, which impacts on the research of real engineering materials. Remaining problems and future directions in this research field are discussed.

Akinori Fujinami, Shigenobu Ogata, Hajime Kimizuka, and Yoji Shibutani, "The Energetics of Large Deformations of a Single Polyimide Molecular Chain: DFT and MO Calculations", Macromolecular Theory & Simulations, 17-9 (2008) 488-495.

The large-deformation energetics of a single molecular chain of the rod-like polyimide PMDA-PDA was investigated using DFT, ab initio MO and semi-empirical MO methods. The force/displacement curves were calculated from tensile testing simulations along the axis of the molecular chain, allowing a discussion of the distribution and change of local strain of the molecular chain. The deformation behavior of a single PMDA-PDA molecular chain under finite deformations as functions of bending angle and dihedral angle between PMDA and PDA groups are compared. It is found that the semi-empirical MO calculations provide sufficient accuracy to express the energetics of large deformations except for compressive deformation.

Kohei Kunizawa, Masahiro Yamamoto, Shigenobu Ogata, and Yoji Shibutani, "Step-Growth Anisotropy on Thin Film Epitaxial Process", Journal of the Society of Materials Science, Japan, 57-8 (2008) 780-785.

Anisotropic growth process of two kinds of steps on Al(111) substrates is performed using kinetic Monte Carlo (kMC) method. Employed kMC parameters of activation energy and attempt frequency are estimated by nudged elastic band (NEB) method and transition state theory. Obtained set of results suggest that degree of the anisotropic growth clearly depends on substrate temperature and deposition rate. We find microscopic origin of the anisotropic growth is difference of diffusion rates along {111} and {100} steps, and there is a particular growth condition in which strong anisotropy is observed. At high deposition rate and low temperature, new islands which are easily generated on terraces, hinder the growth anisotropy weaker.

Masato Wakeda, Yoji Shibutani, Shigenobu Ogata, and Junyoung Park, "Multiple Shear Banding in a Computational Amorphous Alloy Model", Applied Physics A, 91-2 (2008) 281-285.

The strain localized phenomenon, so called shear bands (SBs), in an amorphous alloy have received a lot of attention in recent years. In this study, we microscopically investigated the nature and dynamics of multiple SBs using molecular dynamics model. In the SB region, intense shear-induced structural change occurred, typified by the annihilation of pentagonal short-range order, and significant localized heating accompanied with the SB propagation was observed. Moreover, a large number of fine SBs operated simultaneously at a high strain rate, whereas, only a few SBs appeared and propagated abruptly at a low strain rate. These results were discussed with respect to brittle/ductile deformation of bulk metallic glasses.

Hajime Kimizuka, Shigenobu Ogata, and Ju Li, "Hydrostatic Compression and High-Pressure Elastic Constants of Coesite, SiO2", Jounal of Applied Physics, 103-5 (2008) 053506-1-4.

Using density-functional theory, we computed all the independent elastic constants of coesite, a high-pressure polymorph of silica, as functions of pressure up to 15 GPa. The results are in good agreement with experimental measurements under ambient conditions. Also, the predicted pressure-dependent elastic properties are consistent with x-ray data in the literature concerning lattice strains at high pressures. We find that coesite, like quartz, exhibits a gradual softening of a shear modulus B44 with increasing pressure, in contrast to the rising bulk modulus.

Naohiro Toda, Hajime Kimizuka, and Shigenobu Ogata, "Database-accelerated parallelized local quasicontinuum method based on first-principles density-functional theory for crystals possessing internal degrees of freedom", Transactions of the Japan Society for Computational Methods in Engineering, 7-2 (2008) 273-278. [in Japanese].

We proposed a new finite-element analysis method based on a numerical stress-strain database to calculate the non-linear large elastic deformation for single crystals possessing internal degrees of freedom. The database is constructed during finite-element analysis on-the-fly based on the first-principles density functional theory, which is able to obtain high-precision stress without any empirical parameters even under finite strained conditions. The database significantly improves the total computational efficiency without loss of accuracy. We also carried out parallel-computational method for the database construction process to realize further improvement of computational efficiency. The effectiveness of the proposed inverse analysis method is demonstrated through numerical simulation for several example problems

Masato Wakeda, Shibutani Yoji, and Shigenobu Ogata, "Atomistic Formation Mechanism of Multiple Shear Bands in Amorphous Metals", Journal of the Society of Materials Science, Japan, 57-2 (2008) 119-125. [in Japanese].

At room temperature, plastic deformation of amorphous metals is localized in narrow bands, so called shear bands (SBs), which is a key issue of their brittle/ductile deformations. The extremely disordered structure and the abrupt fracture obtained in the experiments hinder us from making clear the nature and dynamics of SBs. In this study, atomistic modeling to produce the multiple shear bands (MSBs), not single shear band, was proposed, and the evolution process of MSBs including their coalescence and stationary was investigated using molecular dynamics simulations. We prepared a plate of Cu-Zr binary amorphous alloy model by the melt-quench process, and then performed uniaxial tensile and compressive tests under plane stress condition. During the loading, the deformation was suddenly localized in narrow bands shortly after the onset of yielding. The propagation of SBs was accompanied with drastic stress drop and significant local heating caused by the friction of atoms. Also, critical stresses of SB nucleation considerably differed between under tension and compression. This result indicates that Tresca or von Mises criterion, commonly used as a yield condition in the crystalline metals, is not appropriate to describe the yielding of the amorphous metals. The SB angles to the loading axis are observed to be 45?57° under tension, while 40?46° under compression. These angles agree well with the fracture angles observed in the experiments with multi-component metallic glasses. It is concluded that the critical stress state of SB nucleation is dependent on not only the shear stress but also the stress normal to the SB, and it can be described by Mohr-Coulomb criterion.

Masahiro Yamamoto, Akinori Fujinami, and Shigenobu Ogata, Yoji Shibutani, "Hybridized Atomistic Modeling of Migration Observed on Thin Film Surface by Incident Particles", Journal of Computational Science and Technology, 1-1 (2008) 14-21.

Innovative thin film technology to realize the finer electric devices needs to understand the atomic level process of film growth and its relationship to the film characterization. In this paper, the long film growth phenomena for a few micro-second order with the short severe collisions by incident particles are analyzed by the proposed hybridized atomistic modeling. This method combined molecular dynamics (MD) with kinetic Monte Carlo (KMC) can directly treat two types of events of deposition and diffusion, which have quite different time scales. The solutions suggest that the large incident kinetic energy of deposited atoms compatible to the realistic physical vapor deposition (PVD) impels to fluctuate the equilibrium on Al (111) surface very drastically and affects the atomic level surface morphology. It is found that the faster incident atoms with 1.0×104 m/s can make the smoother surface than those with the velocity of 1.0×103 m/s. This is due to much activated atomic migration, which can be realized only by MD.

Futoshi Shimizu, Shigenobu Ogata, and Ju Li, "Theory of Yield Point in Metallic Glass and Molecular Dynamics Calculations", Materials Transactions, 48-11 (2007) 2923-2927.

The aged-rejuvenation-glue-liquid (ARGL) shear band model has been proposed for metallic glasses (Acta Mater. 54 (2006) 4293), based on small-scale molecular dynamics simulations up to 20,000 atoms and thermomechanical analysis. The model predicts the existence of a critical lengthscale ?10 nm, above which melting could occur in shear-alienated glass. Large-scale molecular dynamics simulations with up to 5 million atoms have directly verified this prediction. When the applied stress exceeds the glue traction (computed separately before in a shear cohesive zone, or an amorphous-amorphous ``generalized stacking fault energy'' calculation), we indeed observe maturation of the shear band embryo into bona fide shear crack, accompanied by melting. In contrast, when the applied stress is below the glue traction, the shear band embryo does not propagate, becomes diffuse, and eventually dies. Thus this all-important quantity, the glue traction which is a property of shear-alienated glass, controls the macroscopic yield point of well-aged glass. We further suggest that the disruption of chemical short-range order (``chemical softening'') governs the glue traction microscopically. Catastrophic thermal softening occurs only after chemical alienation and softening in our simulation, after the shear band embryo has already run a critical length.

Hideki Mori, Shigenobu Ogata, Ju Li, Seiji Akita, and Yoshikazu Nakayama, "Plastic Bending and Shape Memory Effect of Double-Wall Carbon Nanotubes", Physical Review B, 76-16 (2007) 165405-1-7.

Plastic bending of (5,5)@(10,10) double-wall carbon nanotube is analyzed using nudged elastic band minimum energy path calculations. At lower applied bending curvature, only the outer tube deforms plastically. However, at higher bending curvature, both the inner and outer tubes deform plastically. We find that the plastic deformation of the outer tube is more difficult than that of isolated single-wall carbon nanotube of the same diameter due to tube-tube interactions. In contrast, the plastic deformation of the inner tube is not strongly affected by the presence of the outer tube. We also analyze the shape-memory effect (SME) discovered experimentally, which is a thermal recovery process from the plastically bent state to the straight defect-free state, which can be repeated multiple times. We analyze the physics behind SME of carbon nanotubes, which is quite different from that of traditional shape-memory alloys.

Hideo Kaburaki, Ju Li, Sidney Yip, and Hajime Kimizuka, "Dynamical Thermal Conductivity of Argon Crystal", Journal of Applied Physics, 102-4 (2007) 043514-1-6.

The thermal conductivity of a rare-gas crystal (Ar) is computed using equilibrium molecular dynamics in conjunction with the Green-Kubo linear response formalism, and the Lennard-Jones potential with an appropriately long cutoff (4σ). Besides predicting absolute values of the conductivity from low temperature up to the liquid, the approach allows heat conduction to be understood as a dynamical process through the temporal behavior of the heat current correlation function. At low temperatures the correlation function shows a characteristic two-stage decay, a short-time relaxation which we attribute to single-particle motions in a local environment, and a more extended component corresponding to collective atomic motions (phonons). As temperature increases the second correlation component diminishes much faster than the first component, indicating a transition from mainly phase-coherent phonon transport to mainly phase-incoherent interatomic energy transfer in solids.

Futoshi Shimizu, Shigenobu Ogata, Hajime Kimizuka, Takuma Kano, Ju Li, and Hideo Kaburaki, "First-Principles Calculation on Screw Dislocation Core Properties in BCC Molybdenum", Journal of Earth Simulator, 7 (2007) 17-21.

Predicting atomistic properties of a dislocation is a first step toward an understanding of plastic behavior of materials, in particular BCC metals. The core structure and Peierls stress of a screw dislocation in BCC metals have been studied over the years using the first-principles and empirical methods, however, their conclusions vary due to the inefficiency of the methods. We have executed first-principles calculations based on the density functional method, employing the most accurate 1×1×20 k-point samplings, to determine thecore structure and Peierls stress of the a0/2[111] screw dislocation of molybdenum. We have concluded that the core has a 6-fold structure, and determined the Peierls stress of 1.8 GPa for the simple shear strain along the (-110)<111> direction

Junyoung Park, Yoji Shibutani, Masato Wakeda, and Shigenobu Ogata, "Influence of Size and Number of Nanocrystals on Shear Band Formation in Amorphous Alloys", Materials Transactions, 48-5 (2007) 1001-1006.

In this study, binary (copper and zirconium) amorphous metals with embedded nanosized crystal structures are subjected to uniaxial tension using molecular dynamics simulations to reveal the mechanism of shear band structure formation. The number and the size of the nanocrystals are chosen as the study parameters. The number of nanocrystals affects the stress-strain curve and shear band formation while the size of the nanocrystals does not significantly affect the results. As reported in the experimental work published so far, under tension coalescent voids are found in the shear bands or at the interface between crystalline and amorphous materials. The simulation results show that the number of shear bands under compressive loading is much larger than that under tensile loading. We also found that, even under compressive loading, the shear bands started from regions with enough free volume.

Fanyan Meng, Shigenobu Ogata, Dongsheng Xu, Yoji Shibutani, and S. Q. Shi, "Thermal conductivity of an ultrathin carbon nanotube with an X-shaped junction", Physical Review B, 75-20 (2007), 205403-1-6.

The thermal conductivity of the ultrathin carbon nanotube with and without an X-shaped junction was investigated using nonequilibrium molecular-dynamics simulations. The ultrathin carbon nanotube exhibits superhigh thermal conductivity. The thermal conductivity of the nanotube with junctions was 20?80% less than that of a straight nanotube depending on temperature. There is a jump in the temperature profile around the junction, contributing to a larger temperature gradient and reduction in the thermal conductivity. The thermal conductivity of armchair nanotube junctions is sensitive to the topological structures at the junction region.

Masahiro Yamamoto, Kohei Kunizawa, Akinori Fujinami, Shigenobu Ogata, and Yoji Shibutani, "Formation of Atomistic Island in Al Film Growth by Kinetic Monte Carlo", Transactions of the JSME A, 73-728 (2007), 490-497. [in Japanese]

Kinetic Monte Carlo (KMC) method realizes the millisecond or second order atomistic thin film growth. Twenty five kinds of events which may occur on Al (111) surface were classified. An attempt frequency and an activation energy of each event were defined using vibration analyses and nudged elastic band (NEB) method by which the minimum energy path (MEP) can be reasonably predicted. Temperature and deposition rate dependences of Al(lll) film growth were intensively investigated in the present paper. The higher temperature and the lower rate drive the layer-by-layer film structural change. Two types of islands (fee and hep) were seen by modeling without considering the events of diffusion of dimer and trimer, while only fee islands remain with considering such events. Thus, we find that the primitive events of diffusion of dimer and trimer take important roles in determination of surface morphology.