大阪大学基礎工学研究科 [機能創成専攻] 尾方研究室

構造材料

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.

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.

Yushi Nakagami, Hajime Kimizuka, and Shigenobu Ogata , “Controlling Factors for the Formation of Guinier-Preston Zones in Al-Cu Alloys: An Atomistic Study”, Journal of the Japan Institute of Metals and Materials, 80-9 (2016) 575-584 [in Japanese].

Nanosized precipitates of solute atoms, which are often called "Guinier-Preston (GP) zones," are known to play a significant role in the precipitation-hardening effect on the Al alloys. In this study, the controlling factors for the formation of solute nanoclusters as in GP1 and GP2 zones, which are observed in the early and middle stages, respectively, of aging in the Al-Cu system, were investigated by extracting and examining the intra- and intercluster interaction energies of Cu in Al using density functional theory (DFT). DFT-calculated two- and three-body binding energies for Cu indicated that a Cu-Cu pair tends to bind at the first nearest-neighbor (1NN) positions, and a Cu-Cu-Cu triplet energetically prefers the arrangement of the triangular atomic cluster that contains two Cu-Cu pairs at the 1NN positions on the same {100} plane. Such a characteristic short-range ordering was suggested to be dominated by attractive three-body interactions due to the chemical (charge localization) effect, leading to planar clustering as found in the GP1 zones along the {100} planes. Intercluster interaction energies between two Cu planar clusters in Al were also calculated based on DFT. The results indicated that the energetically preferable configuration was the one in which two planar clusters are aligned at an intercluster distance of 2a (where a is the lattice constant of Al); it is noteworthy that this distance was the same to that in the basic structures of the GP2 zones observed in the experiments. A potential model for a dilute Al-Cu system was constructed on the basis of the extracted intra- and intercluster interactions, and then applied to atomistic Monte Carlo modeling for predicting the planar segregation of Cu atoms at finite temperatures. As a result, the formation of planar Cu clusters and the alignment of two planer clusters separated by 2a were successfully reproduced within a specific temperature range. This demonstrated that these interactions were important controlling factors for the formation of a characteristic pattern of solute clusters in the Al-Cu system.

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.

Hiroshi Okuda, Michiaki Yamasaki, Yoshihito Kawamura, Masao Tabuchi, and Hajime Kimizuka, “Nanoclusters first: a hierarchical phase transformation in a novel Mg alloy”, Scientific Reports, 5 (2015) 14186-1-6.

The Mg-Y-Zn ternary alloy system contains a series of novel structures known as long-period stacking ordered (LPSO) structures. The formation process and its key concept from a viewpoint of phase transition are not yet clear. The current study reveals that the phase transformation process is not a traditional spinodal decomposition or structural transformation but, rather a novel hierarchical phase transformation. In this transformation, clustering occurs first, and the spatial rearrangement of the clusters induce a secondary phase transformation that eventually lead to two-dimensional ordering of the clusters. The formation process was examined using in situ synchrotron radiation smallangle X-ray scattering (SAXS). Rapid quenching from liquid alloy into thin ribbons yielded strongly supersaturated amorphous samples. The samples were heated at a constant rate of 10 K/min. and the scattering patterns were acquired. The SAXS analysis indicated that small clusters grew to sizes of 0.2 nm after they crystallized. The clusters distributed randomly in space grew and eventually transformed into a microstructure with two well-defined cluster-cluster distances, one for the segregation periodicity of LPSO and the other for the in-plane ordering in segregated layer. This transformation into the LPSO structure concomitantly introduces the periodical stacking fault required for the 18R structures.

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.

Kazuki Matsubara, Hajime Kimizuka, and Shigenobu Ogata, "First-Principles Analysis of Thermal Expansion Behavior of Mg Based on the Quasi-Harmonic Approximation Considering Structural Anisotropy", Journal of the Society of Materials Science, 63-2 (2014) 188-193 [in Japanese].

The temperature dependence of thermal expansion of hexagonal close-packed Mg was analyzed based on the quasi-harmonic approximation (QHA) using first-principles density functional theory calculations. To consider the structural anisotropy of a Mg single crystal, we introduced two individual structural parameters into the QHA scheme so that static total energy and lattice vibration frequencies of the system were numerically described by the approximate polynomials as a function of the lattice parameters a and c. We found that our approach can successfully reproduce the thermal expansion behavior of Mg over the wide temperature range by adopting the second- and higher-order polynomial to describe the lattice vibration, in a manner consistent with the experimental measurements. The nonlinear dependence of the lattice vibration frequencies on the axial strain was suggested to play an important role in understanding the thermal expansion anisotropy due to the anharmonicity in the interatomic interactions.

Hajime Kimizuka and Shigenobu Ogata, "Predicting Atomic Arrangement of Solute Clusters in Dilute Mg Alloys", Materials Research Letters, 1-4 (2013) 213-219.

Theoretical prediction of the heterogeneous atomic structures in multicomponent alloys is one of the most challenging issues in materials science. Here we present a first-principles demonstration of this by constructing an on-lattice effective multibody potential model to describe the energetics of hexagonal close-packed Mg crystals containing stacking faults (SFs) with Al and Gd substitutions. Remarkably, we showed that our intuitive model can describe the segregation of solute atoms to SFs and reproduce the characteristic short-range chemical order in dilute Mg-Gd and Mg-Al-Gd systems, including long-period stacking ordered structures, in a manner consistent with recent scanning transmission electron microscopy measurements.

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.

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) 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) 1154131-7

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.

Hajime Kimizuka, Marco Fronzi, and Shigenobu Ogata, "Effect of alloying elements on in-plane ordering/disordering of solute clusters in Mg-based long-period stacking ordered structures: A first-principles analysis", Scripta Materialia, 69-8 (2013) 594-597.

Using density functional theory, we characterized the in-plane binding between L12-type solute clusters in Mg-M-RE (M = Al, Zn; RE = Y, Gd) long-period stacking ordered (LPSO) structures. The difference between the Al and Zn concentrations within the clusters determines whether the intercluster interaction is attractive or repulsive. Incomplete in-plane ordering observed experimentally in Mg-Zn-Y LPSO structures was suggested to be caused by the unlinked nature of the clusters owing to their significant inward contraction.

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, and 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 and 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.

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

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.

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.

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.

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.

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.

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.