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Journal Articles

Screw dislocation-spherical void interactions in fcc metals and their dependence on stacking fault energy

Hayakawa, Sho*; Doihara, Kohei*; Okita, Taira*; Itakura, Mitsuhiro; Aichi, Masaatsu*; Suzuki, Katsuyuki*

Journal of Materials Science, 54(17), p.11509 - 11525, 2019/09

Journal Articles

First-principles calculation of mechanical properties of simulated debris Zr$$_x$$U$$_{1-x}$$O$$_2$$

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 Zr$$_{x}$$U$$_{1-x}$$O$$_{2}$$, 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$$_{2}$$ 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.

JAEA Reports

Status of study of long-term assessment of transport of radioactive contaminants in the environment of Fukushima (FY2018)

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

JAEA-Research-2019-002.pdf:21.04MB

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.

Journal Articles

Atomistic simulations for the effects of stacking fault energy on defect formations by displacement cascades in FCC metals under Poisson's deformation

Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro; Kawabata, Tomoya*; Suzuki, Katsuyuki*

Journal of Materials Science, 54(16), p.11096 - 11110, 2019/08

Journal Articles

Optimization of mechanical properties in aluminum alloys $$via$$ hydrogen partitioning control

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

 Percentile:100(Metallurgy & Metallurgical Engineering)

no abstracts in English

Journal Articles

First-principles calculation of multiple hydrogen segregation along aluminum grain boundaries

Yamaguchi, Masatake; Ebihara, Kenichi; Itakura, Mitsuhiro; Tsuru, Tomohito; Matsuda, Kenji*; Toda, Hiroyuki*

Computational Materials Science, 156, p.368 - 375, 2019/01

 Times Cited Count:1 Percentile:15.49(Materials Science, Multidisciplinary)

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.

Journal Articles

Surface energy reduction by dissociative hydrogen adsorption on inner surface of pore in aluminum

Yamaguchi, Masatake; Tsuru, Tomohito; Ebihara, Kenichi; Itakura, Mitsuhiro

Keikinzoku, 68(11), p.588 - 595, 2018/11

no abstracts in English

Journal Articles

Interpretation of thermal desorption spectra of hydrogen from aluminum using numerical simulation

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.

Journal Articles

Effects of stacking fault energies on formation of irradiation-induced defects at various temperatures in face-centred cubic metals

Nakanishi, Daiki*; Kawabata, Tomoya*; Doihara, Kohei*; Okita, Taira*; Itakura, Mitsuhiro; Suzuki, Katsuyuki*

Philosophical Magazine, 98(33), p.3034 - 3047, 2018/09

 Times Cited Count:1 Percentile:100(Materials Science, Multidisciplinary)

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.

Journal Articles

First-principles study of hydrogen segregation at the MgZn$$_{2}$$ precipitate in Al-Mg-Zn alloys

Tsuru, Tomohito; Yamaguchi, Masatake; Ebihara, Kenichi; Itakura, Mitsuhiro; Shiihara, Yoshinori*; Matsuda, Kenji*; Toda, Hiroyuki*

Computational Materials Science, 148, p.301 - 306, 2018/06

 Times Cited Count:3 Percentile:28.59(Materials Science, Multidisciplinary)

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$$_{2}$$ precipitates and an Al matrix, which is considered as one of the important segregation sites in these alloys, we investigated the stable $$eta$$-MgZn$$_{2}$$-Al interface, and the possible hydrogen trap sites in MgZn$$_{2}$$ and at the $$eta$$-MgZn$$_{2}$$-Al interface via first-principles calculation. Most of the interstitial sites inside the MgZn$$_{2}$$ 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 $$eta$$-MgZn$$_{2}$$-Al is approximately -0.3 eV/H, which is more stable that of the interstitial site at the grain boundary. The interface between MgZn$$_{2}$$ and Al is likely to be a possible trap site in Al alloys.

Journal Articles

Interactions between clusters of self-interstitial atoms via a conservative climb in BCC-Fe

Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro; Aichi, Masaatsu*; Suzuki, Katsuyuki*

Philosophical Magazine, 98(25), p.2311 - 2325, 2018/06

 Percentile:100(Materials Science, Multidisciplinary)

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.

Journal Articles

Atomic simulations to evaluate effects of stacking fault energy on interactions between edge dislocation and spherical void in face-centred cubic metals

Doihara, Kohei*; Okita, Taira*; Itakura, Mitsuhiro; Aichi, Masaatsu*; Suzuki, Katsuyuki*

Philosophical Magazine, 98(22), p.2061 - 2076, 2018/05

 Percentile:100(Materials Science, Multidisciplinary)

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.

Journal Articles

Computational modeling of the behavior of nuclear materials, 2; Molecular simulations for nuclear materials; Current situation and future perspective

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.

Journal Articles

Chemical misfit origin of solute strengthening in iron alloys

Wakeda, Masato*; Tsuru, Tomohito; Koyama, Masanori*; Ozaki, Taisuke*; Sawada, Hideaki*; Itakura, Mitsuhiro; Ogata, Shigenobu*

Acta Materialia, 131, p.445 - 456, 2017/06

 Times Cited Count:4 Percentile:39.18(Materials Science, Multidisciplinary)

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 $$gamma$$-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.

Journal Articles

Analysis of intergranular cracking in an alloy steel by hydrogen-enhanced decohesion

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

Journal Articles

Novel cross-slip mechanism of pyramidal screw dislocations in magnesium

Itakura, Mitsuhiro; Kaburaki, Hideo; Yamaguchi, Masatake; Tsuru, Tomohito

Physical Review Letters, 116(22), p.225501_1 - 225501_5, 2016/06

 Times Cited Count:11 Percentile:19.27(Physics, Multidisciplinary)

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.

Journal Articles

Multiscale thermodynamic analysis on hydrogen-induced intergranular cracking in an alloy steel with segregated solutes

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 ($$K_{rm th}$$) and cohesive energy of grain boundary (the ideal work of interfacial separation, 2$$gamma$$$$_{int}$$) was revealed. The $$K_{rm th}$$ was found to decrease rapidly under a certain threshold of 2$$gamma$$$$_{int}$$, where the 2$$gamma$$$$_{int}$$ 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 $$K_{rm th}$$ decreases dramatically within a low and narrow range of hydrogen content in iron lattice in high-strength steels.

Journal Articles

Atomistic study on the cross-slip process of a screw $$<a>$$ dislocation in magnesium

Itakura, Mitsuhiro; Kaburaki, Hideo; Yamaguchi, Masatake; Tsuru, Tomohito

Modelling and Simulation in Materials Science and Engineering, 23(6), p.065002_1 - 065002_19, 2015/09

 Times Cited Count:4 Percentile:67.17(Materials Science, Multidisciplinary)

The cross-slip process of a screw $$<a>$$ dislocation from the basal to the prismatic plane in magnesium was studied using the density functional theory and the molecular dynamics calculations. An atomistic method for calculating the total Peierls energy map has been devised to track the transition path of a dissociated and/or constricted screw $$<a>$$ dislocation in the cross-slip process. The barrier of a screw $$<a>$$ dislocation from the basal to the prismatic plane is estimated by the density functional theory for the first time. The activation enthalpy for the cross slip is calculated using a line tension model based on the density functional theory to be 1.4 to 1.7 eV, which is in reasonable agreement with experiments. On the basis of the results, the effect of temperature on the cross-slip process of the dissociated screw $$<a>$$ dislocation on the basal plane is studied in detail using the molecular dynamics method.

Journal Articles

Material design for magnesium alloys with high deformability

Somekawa, Hidetoshi*; Yamaguchi, Masatake; Osawa, Yoshiaki*; Singh, A.*; Itakura, Mitsuhiro; Tsuru, Tomohito; Mukai, Toshiji*

Philosophical Magazine, 95(8), p.869 - 885, 2015/02

 Times Cited Count:11 Percentile:25.78(Materials Science, Multidisciplinary)

no abstracts in English

Journal Articles

Mathematical Modeling of Radioactive Contaminants in the Fukushima Environment

Kitamura, Akihiro; Kurikami, Hiroshi; Yamaguchi, Masaaki; Oda, Yoshihiro; Saito, Tatsuo; Kato, Tomoko; Niizato, Tadafumi; Iijima, Kazuki; Sato, Haruo; Yui, Mikazu; et al.

Nuclear Science and Engineering, 179(1), p.104 - 118, 2015/01

 Times Cited Count:4 Percentile:43.49(Nuclear Science & Technology)

The prediction of the distribution and fate of radioactive materials eventually deposited at surface in the Fukushima area is one of the main objectives and expected to be achieved in an efficient manner. In order to make such prediction, a number of mathematical models of radioactive contaminants, with particular attention on cesium, on the land and in rivers, lakes, and estuaries in the Fukushima area are developed. Simulation results are examined with the field investigations simultaneously implemented. The basic studies of the adsorption/absorption mechanism of cesium and soils have been performed to shed light on estimating distribution coefficient between dissolved contaminant and particulate contaminant.

163 (Records 1-20 displayed on this page)