Tsuru, Tomohito; Shimizu, Kazuyuki*; Yamaguchi, Masatake; Itakura, Mitsuhiro; Ebihara, Kenichi; Bendo, A.*; Matsuda, Kenji*; Toda, Hiroyuki*
Scientific Reports (Internet), 10, p.1998_1 - 1998_8, 2020/04
Age-hardening has been one and only process to achieve high strength aluminum alloys since unlike iron and titanium, pure aluminum does not have other solid phases during heat treatment. Highly-concentrated precipitations play therefore dominant role in mechanical properties and hydrogen embrittlement of aluminium alloys. It has been considered that the coherent interface between matrix and precipitation does not contribute to the crack initiation and embrittlement due to its coherency. Here, we discovered the origin of unprecedented quasi-cleavage fracture mode. Hydrogen partitioning at various defect sites is investigated comprehensively combined with experiment, theory and first-principles calculations. We demonstrate that despite low excess free volume, the aluminum-precipitation interface is more preferable trap site than void and grain boundary. The cohesivity of the interface deteriorates significantly with increasing occupancy while hydrogen atoms are trapped stably up to extremely high occupancy equivalent to spontaneous cleavage.
Tsuru, Tomohito; Wakeda, Masato*; Suzudo, Tomoaki; Itakura, Mitsuhiro; Ogata, Shigenobu*
Journal of Applied Physics, 127(2), p.025101_1 - 025101_9, 2020/01
We explored softening/strengthening behavior in various solute in W matrix by density functional theory (DFT) calculations combined with solid solution model. As a result of DFT calculations for various solute, a clear trend was observed in the interaction energy between a solute and a screw dislocation, which has predominant influence on solid solution behavior. The predictions based on the solid solution model with DFT can reasonably reproduce the complicated softening/strengthening as a function of temperature and solute concentration. We conclude that this specific balance is the origin of macroscopic solid solution softening.
Hayakawa, Sho*; Doihara, Kohei*; Okita, Taira*; Itakura, Mitsuhiro; Aichi, Masaatsu*; Suzuki, Katsuyuki*
Journal of Materials Science, 54(17), p.11509 - 11525, 2019/09
Itakura, Mitsuhiro; Nakamura, Hiroki; Kitagaki, Toru; Hoshino, Takanori; Machida, Masahiko
Journal of Nuclear Science and Technology, 56(9-10), p.915 - 921, 2019/09
To elucidate the mechanical properties of fuel debris inside the Fukushima Daiichi Nuclear Power Plant, we use first-principles calculations to evaluate mechanical properties of cubic ZrUO, which is a main component of the fuel debris. We focus on the dependence of mechanical properties on the fraction x of zirconium, compare our results with recent experiment of simulated debris, in which dependences of elastic moduli and fracture toughness on the ZrO content showed deviation from a simple linear relation. We show that elastic moduli drop at around x=0.25 and increase again for larger values of x, as has been observed in experiments. The reason of the drop is a softening owing to disordered atomistic structures induced by the solute zirconium atoms. We also find that stress-strain curves for the x=0.125 case show marked hysteresis owing to the existence of many meta-stable states. We show that this hysteresis leads to slightly increased fracture toughness, but it is not enough to account for the significant increase of fracture toughness observed in experiments.
Nagao, Fumiya; Niizato, Tadafumi; Sasaki, Yoshito; Ito, Satomi; Watanabe, Takayoshi; Dohi, Terumi; Nakanishi, Takahiro; Sakuma, Kazuyuki; Hagiwara, Hiroki; Funaki, Hironori; et al.
JAEA-Research 2019-002, 235 Pages, 2019/08
The accident of the Fukushima Daiichi Nuclear Power Station (hereinafter referred to 1F), Tokyo Electric Power Company Holdings, Inc. occurred due to the Great East Japan Earthquake, Sanriku offshore earthquake, of 9.0 magnitude and the accompanying tsunami. As a result, large amount of radioactive materials was released into the environment. Under these circumstances, JAEA has been conducting Long-term Environmental Dynamics Research concerning radioactive materials released in environment, especially migration behavior of radioactive cesium since November 2012. This report is a summary of the research results that have been obtained in environmental dynamics research conducted by JAEA in Fukushima Prefecture.
Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro; Kawabata, Tomoya*; Suzuki, Katsuyuki*
Journal of Materials Science, 54(16), p.11096 - 11110, 2019/08
Tsuru, Tomohito; Itakura, Mitsuhiro; Yuge, Koretaka*; Aoyagi, Yoshiteru*; Shimokawa, Tomotsugu*; Kubo, Momoji*; Ogata, Shigenobu*
Proceedings of 4th International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics (ISAM-4) (Internet), p.59 - 62, 2019/08
High entropy alloys (HEAs) are chemically complex single- or multi-phase alloys with crystal structures. There are no major components but five or more elements are included with near equiatomic fraction. In such a situation, deformation behavior can no longer be described by conventional solid solution strengthening model. Some HEAs, indeed, show higher strengthening behavior and anomalous slip. However, the mechanisms of these features have yet to be understood. In the present study, we investigate the core structure of dislocations in BCC-HEAs using density functional theory (DFT) calculations. We found that core structure of a screw dislocation is identified as is the case with common BCC metals. On the other hand, dislocation motion should be different from pure BCC metals because of chemical and configurational disorder around dislocation core. We confirmed the specific feature of dislocation motion in HEAs by two-dimensional Peierls potential surface.
Toda, Hiroyuki*; Yamaguchi, Masatake; Matsuda, Kenji*; Shimizu, Kazuyuki*; Hirayama, Kyosuke*; Su, H.*; Fujiwara, Hiro*; Ebihara, Kenichi; Itakura, Mitsuhiro; Tsuru, Tomohito; et al.
Tetsu To Hagane, 105(2), p.240 - 253, 2019/02
no abstracts in English
Yamaguchi, Masatake; Ebihara, Kenichi; Itakura, Mitsuhiro; Tsuru, Tomohito; Matsuda, Kenji*; Toda, Hiroyuki*
Computational Materials Science, 156, p.368 - 375, 2019/01
The segregation of multiple hydrogen atoms along aluminum (Al) grain boundaries (GBs) and fracture surfaces (FSs) was investigated through first-principles calculations considering the characteristics of GBs. The results indicate that hydrogen segregation is difficult along low-energy GBs. The segregation energy of multiple hydrogen atoms along GBs and FSs and the cohesive energy was obtained for three types of high-energy Al GBs. With increasing hydrogen segregation along the GBs, the cohesive energy of the GB decreases and approaches zero with no decrease in GB segregation energy. The GB cohesive energy decreases in parallel with the volume expansion of the region of low electron density along the GB.
Yamaguchi, Masatake; Tsuru, Tomohito; Ebihara, Kenichi; Itakura, Mitsuhiro
Keikinzoku, 68(11), p.588 - 595, 2018/11
no abstracts in English
Ebihara, Kenichi; Yamaguchi, Masatake; Tsuru, Tomohito; Itakura, Mitsuhiro
Keikinzoku, 68(11), p.596 - 602, 2018/11
Hydrogen embrittlement (HE) is considered as one cause of stress corrosion cracking. HE is a serious problem in the development of high strength aluminum alloy as with steels. For understanding HE, it is inevitable to know hydrogen trapping states in the alloys and it can be identified using thermal desorption spectrometry of H. In this study, we numerically simulated thermal desorption spectra of hydrogen in aluminum for a cylindrical and a plate specimens and interpreted the desorption peaks included in them on the basis of the trap site concentration and the trap energy. As a result, we found that the peak at the lowest-temperature side can result from grain boundaries and confirmed that the reported interpretation for other peaks is reasonable. We also obtained the result showing the possibility that the trap site concentration of defects changes during heating the specimens. This result may give a suggestion for the interpretation of temperature desorption spectra of steels.
Nakanishi, Daiki*; Kawabata, Tomoya*; Doihara, Kohei*; Okita, Taira*; Itakura, Mitsuhiro; Suzuki, Katsuyuki*
Philosophical Magazine, 98(33), p.3034 - 3047, 2018/09
By using the six sets of interatomic potentials for face-centredcubic metals that differ in the stacking fault energy (SFE) while most of the other material parameters are kept almost identical, we conducted molecular dynamics simulations to evaluate the effects of SFE on the defect formation process through collision cascades. The ratio of glissile SIA clusters tends to decrease with increasing SFE. This is because perfect loops, the edges of which split into two partial dislocations with stacking fault structures between them in most cases, prefer to form at lower SFEs. The enhanced formation of glissile SIA clusters at lower SFEs can also be observed even at increased temperature.
Tsuru, Tomohito; Yamaguchi, Masatake; Ebihara, Kenichi; Itakura, Mitsuhiro; Shiihara, Yoshinori*; Matsuda, Kenji*; Toda, Hiroyuki*
Computational Materials Science, 148, p.301 - 306, 2018/06
Hydrogen embrittlement susceptibility of high strength 7xxx series Al alloys has been recognized as the critical issues in the practical use of Al alloys. Focusing on the interface between MgZn precipitates and an Al matrix, which is considered as one of the important segregation sites in these alloys, we investigated the stable -MgZn-Al interface, and the possible hydrogen trap sites in MgZn and at the -MgZn-Al interface via first-principles calculation. Most of the interstitial sites inside the MgZn crystal were not possible trap sites because their energy is relatively higher than that of other trap sites. The trap energy of the most favorable site at the -MgZn-Al is approximately -0.3 eV/H, which is more stable that of the interstitial site at the grain boundary. The interface between MgZn and Al is likely to be a possible trap site in Al alloys.
Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro; Aichi, Masaatsu*; Suzuki, Katsuyuki*
Philosophical Magazine, 98(25), p.2311 - 2325, 2018/06
We conduct kinetic Monte Carlo simulations for the conservative climb motion of a cluster of self-interstitial atoms towards another SIA cluster in BCC Fe; the conservative climb velocity is inversely proportional to the fourth power of the distance between them, as per the prediction based on Einstein's equation. The size of the climbing cluster significantly affects its conservative climb velocity, while the size of the cluster that originates the stress field does not. The activation energy for the conservative climb is considerably greater than that derived in previous studies and strongly dependent on the climbing cluster size.
Doihara, Kohei*; Okita, Taira*; Itakura, Mitsuhiro; Aichi, Masaatsu*; Suzuki, Katsuyuki*
Philosophical Magazine, 98(22), p.2061 - 2076, 2018/05
In this study, molecular dynamics simulations were performed to elucidate the effects of stacking fault energy (SFE) on the physical interactions between an edge dislocation and a spherical void in the crystal structure of face-centred cubic metals at various temperatures and for different void sizes. Four different types of interaction morphologies were observed, in which (1) two partial dislocations detached from the void separately, and the maximum stress corresponded to the detachment of the trailing partial; (2) two partial dislocations detached from the void separately, and the maximum stress corresponded to the detachment of the leading partial; (3) the partial dislocations detached from the void almost simultaneously without jog formation; and (4) the partial dislocations detached from the void almost simultaneously with jog formation. With an increase in void size or SFE, the interaction morphology changed in the above-mentioned order. It was observed that the magnitude of the critical resolved shear stress (CRSS) and its dependence on the SFE were determined by these interaction morphologies. The value of the CRSS in the case of interaction morphology (1) is almost equal to an analytical one based on the linear elasticity by employing the Burgers vector of a single partial dislocation. The maximum value of the CRSS is also obtained by the analytical model with the Burgers vector of the two partial dislocations.
Okita, Taira*; Itakura, Mitsuhiro
Nippon Genshiryoku Gakkai-Shi, 59(12), p.712 - 716, 2017/12
Molecular simulations for nuclear materials aim to reproduce atomistic-scale phenomena induced by irradiation and infer the change in material properties. In the present work, recent progress in this field is presented. In particular, the following three topics are explained: (1) Quantification of lattice defects formation process induced by fast neutron collision. (2) Identification of dislocation-channeling mechanism induced by interactions between defect clusters and dislocations. (3) Modeling of the three dimensional movement of defect clusters using molecular dynamics and kinetic Monte Carlo simulations.
Wakeda, Masato*; Tsuru, Tomohito; Koyama, Masanori*; Ozaki, Taisuke*; Sawada, Hideaki*; Itakura, Mitsuhiro; Ogata, Shigenobu*
Acta Materialia, 131, p.445 - 456, 2017/06
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 first-principles interaction energy with the "Easy-core" structure excellently correlates with the change in the -surface caused by solute atoms (i.e., chemical misfit). We show the availability of the interaction energy to predict 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.
Yamaguchi, Masatake; Ebihara, Kenichi; Itakura, Mitsuhiro
Proceedings of 2016 International Hydrogen Conference (IHC 2016); Materials Performance in Hydrogen Environments, p.563 - 571, 2017/00
no abstracts in English
Itakura, Mitsuhiro; Kaburaki, Hideo; Yamaguchi, Masatake; Tsuru, Tomohito
Physical Review Letters, 116(22), p.225501_1 - 225501_5, 2016/06
Dislocations in close packed metals usually dissociate into a planar shape and their slip is confined in the corresponding slip planes. Cross-slip usually requires transformation of the planar dislocation core into a perfect dislocations, which requires high activation energy. Using an extensive DFT calculations, we have found a notable exception to this conventional view. The pyramidal c+a screw dislocation in Mg consists of two partial dislocations connected by a stacking fault, and the stacking fault can migrate perpendicular to the plane by atom shuffling, enabling the dislocation to cross-slip without transforming into a perfect dislocation.
Yamaguchi, Masatake; Ebihara, Kenichi; Itakura, Mitsuhiro
Corrosion Reviews, 33(6), p.547 - 557, 2015/11
A multiscale analysis has been conducted on hydrogen-induced intergranular cracking at ambient temperature in medium strength (840 MPa) Ni-Cr steel with antimony, tin, and phosphorous segregation. Combining first-principles calculations and fracture mechanics experiments, a multiscale relationship between threshold stress intensity factor () and cohesive energy of grain boundary (the ideal work of interfacial separation, 2) was revealed. The was found to decrease rapidly under a certain threshold of 2, where the 2 decreases mainly by mobile hydrogen segregation on fracture surfaces. This segregation is considered to arise during formation of the fracture surfaces under thermodynamic equilibrium in slow crack growth. The resulting strong decohesion probably makes it difficult to emit dislocations at microcrack tip region, leading to a large reduction of stress intensity factor. Our analysis based on this mobile hydrogen decohesion demonstrates that the decreases dramatically within a low and narrow range of hydrogen content in iron lattice in high-strength steels.