早川 頌*; 山本 耀二郎*; 沖田 泰良*; 板倉 充洋; 鈴木 克幸*
Computational Materials Science, 218, p.111987_1 - 111987_10, 2023/02
On-the-fly kinetic Monte Carlo (kMC), a computational technique for atomistic simulations, has attracted attention because it increases the simulation timescale beyond that of molecular dynamics (MD) simulations while maintaining atomistic fidelity. However, for most kMC methods, when events with high and low activation energies coexist in the event list, trivial events with extremely low activation energies that do not essentially affect the phenomena of interest, so-called flicker events, are frequently selected, making it challenging to observe the key dynamics. In this study, we use Self-Evolving Atomistic kMC (SEAKMC), one of the on-the-fly kMC methods, to model the unstable-to-stable transformations of irregular three-dimensional self-interstitial-atom (SIA) clusters in Cu generated through collision cascade. By setting an activation energy threshold once every five steps, transformations into stable configurations are enhanced. The algorithm renders the simulation timescales one or two orders of magnitude longer than those possible with MD simulations. Further, the probability of transformations into stable configurations is increased by 40 times compared to that of the original SEAKMC method. In addition, we find that the stable configurations obtained by the transformation of the SIA clusters are mostly Frank loops. In summary, this new algorithm for the SEAKMC method helps to resolve the inefficiency of kMC methods resulting from the selection of flicker events and will aid the study of meso-timescale atomistic dynamics.
津川 聖人*; 早川 頌*; 沖田 泰良*; 愛知 正温*; 板倉 充洋; 鈴木 克幸*
Computational Materials Science, 215, p.111806_1 - 111806_8, 2022/12
Molecular dynamics simulations were conducted to evaluate the interactions between an edge dislocation and a rigid, impenetrable precipitate in Cu by changing the distance between the glide plane of the dislocation and the center of the precipitate (). In these calculations, the precipitate was introduced as a super particle that moved according to the total force exerted by the matrix atoms on the precipitate atoms. When the center of the precipitate was close to the glide plane, an Orowan loop was formed around the precipitate after the dislocation detached, and the critical resolved shear stress (CRSS) was similar to the value evaluated by the results at . However, when the glide plane was far from the center of the precipitate, either a vacancy loop or loops generated through the Hirsch mechanism were formed, depending on whether the center of the precipitate was below or above the glide plane. The magnitude of the CRSS was not symmetric about . This study confirmed that it is necessary to analyze the CRSS by changing to construct a predictive model for the hardening caused by the formation of lattice defects, and that precipitate hardening appears to be smaller than the value estimated using the results at .
津川 聖人*; 早川 頌*; 岩瀬 祐樹*; 沖田 泰良*; 鈴木 克幸*; 板倉 充洋; 愛知 正温*
Computational Materials Science, 210, p.111450_1 - 111450_9, 2022/07
Precipitation strengthening has been utilized to improve the properties of metallic materials so far. Since interactions between precipitates and dislocations are micro-mechanisms responsible for this phenomenon, a molecular dynamics (MD) simulation is a powerful tool for quantifying this phenomenon. In this study, we introduced a method to simulate a rigid and impenetrable precipitate against a direct contact with a dislocation using a single interatomic potential representing the bulk material. The total force exerted on all atoms in the precipitate region was divided by the number of atoms in the region. This average force was then applied to each atom in the region to simulate one super particle that moved depending on the total force exerted by the matrix atoms on the precipitate atoms. We used MD simulations to quantify the interaction of a precipitate with an edge dislocation. After the dislocation overcame the precipitate, an Orowan loop was formed along the outer circumference of the precipitate. The energy of the loop was 2.1 0.1 eV/b, which was higher than that obtained using the elasticity. The hardening caused by the precipitate was larger than that caused by voids of the same size. The proposed method can be applied to simulate interactions of precipitates with dislocations in any type of metallic material, especially when a dislocation bypasses a precipitate without changing its structure, except when a strong repulsive force acts between them.
森 承宇*; 松田 那由多*; 沖田 泰良*; 愛知 正温*; 板倉 充洋; 鈴木 克幸*
Materialia, 21, p.101371_1 - 101371_6, 2022/03
The nonlinear ultrasonic (NLU) technique is a nondestructive method for detecting nanostructure in crystalline materials. In this study, a method was developed to quantify the changes in NLU signals associated with nanostructure using molecular dynamics (MD). A nonreflective boundary, which reduces the computational cost to the first power of the wavelength, was used to achieve this. This method is distinct from previous studies using a conventional MD, for which the computational cost is proportional to the square of the wavelength. The nonreflective boundary eliminates the influence of reflected waves at the detection position by setting a buffer region at the end of the simulation cell opposite from the wave source, and periodically resetting the displacements and velocities of all atoms in this region. This method allows the introduction of elastic waves with wavelengths longer than the cell size, and only an extension of time is required, according to the extension of the wavelength, without increasing the cell size. Hence, it is possible to extend the NLU wavelength by approximately four orders of magnitude, which approaches the wavelengths used for inspections and, thus, to use MD to simulate the changes in the NLU signals induced by nanostructure. The NLU signal values obtained by the two methods were in good agreement for a perfect Fe crystal and a Fe crystal containing 1% monovacancies. No significant frequency dependence of the acoustic nonlinearity parameter was found at 0 K. This method will contribute to the development of an inspection technique based on scientific principles.
沖田 泰良*; 寺山 怜志*; 津川 聖人*; 小林 恵太; 奥村 雅彦; 板倉 充洋; 鈴木 克幸*
Computational Materials Science, 202, p.110865_1 - 110865_9, 2022/02
In this study, a Neural Network Potential (NNP) using an Artificial Neural Network (ANN) was developed for Zr, which is used as fuel cladding material in light water reactors. The reference data were obtained through first-principles calculations of various quantities, such as strained hexagonal-closed-packed (hcp) cells, strained face-centered cubic cells, cells containing a vacancy, several vacancies, and surfaces and -surface energy on all five slip planes in the hcp structures. These data were converted to training data for the ANN, which were invariant to the rotation and translation of the atoms and independent of the number of atoms in the cells. The ANN was defined as a three-layer structure and the number of the nodes was set to 26-12-18-1. The NNP reproduced the first-principles calculations, particularly for the shear deformation, vacancy formation energy, surface energy, and -surface energy, with much higher accuracy than any of the existing potentials that have been developed for classical molecular dynamics simulations. The NNP was applied to identify the formation process of c-type dislocation loops in Zr, which is a key microstructure responsible for abrupt increases in hydrogen absorption. The formation process was determined by the balance of the vacancy formation energy, surface energy and the -surface energy on the basal plane, both of which were precisely reproduced only by the NNP developed in this study. The formation process was identified based on the atomistic behavior of the NNP.
寺山 怜志*; 岩瀬 祐樹*; 早川 頌*; 沖田 泰良*; 板倉 充洋; 鈴木 克幸*
Computational Materials Science, 195, p.110479_1 - 110479_12, 2021/07
Austenitic stainless steels, which are used as incore structural materials in light water reactors, are characterized by an extremely low stacking fault energy (SFE) among face-centered cubic (FCC) metals. To evaluate the effects of SFE on defect formation under high-energy particle irradiation, molecular dynamics simulations were performed using the interatomic potential sets for FCC metals with different SFEs and a primary knock-on atom energy (E) of 100 keV at 600 K. The results show that the number of residual defects is independent of the SFE. However, the characteristics of self-interstitial atom (SIA) clusters do depend on the SFE. For clusters smaller than a certain size, the ratio of glissile SIA clusters decreases as the SFE increases, which is similar to the trend observed at the low E. However, for larger clusters, which can be detected only at a high E, the ratio of glissile clusters increases. These results correspond to static energy calculations, in which the difference in the formation energy between a Frank loop and perfect loop (E) for the small clusters decreases as the SFE increases. In contrast, for the larger clusters, the SFE dependence of E changes due to the shape restrictions of stable perfect loops. At a high temperature of 600 K, large vacancy clusters with stacking faults can be detected at E = 100 keV, resulting in the enhanced formation of these clusters at lower SFEs. Furthermore, several of these clusters were similar to perfect loops, with the edges split into two partial dislocations with stacking faults, although the largest clusters detected at low Es were similar to stacking fault tetrahedrons.
黒田 健太*; 新井 陽介*; Rezaei, N.*; 國定 聡*; 櫻木 俊輔*; Alaei, M.*; 木下 雄斗*; Bareille, C.*; 野口 亮*; 中山 充大*; et al.
Nature Communications (Internet), 11, p.2888_1 - 2888_9, 2020/06
Solids with competing interactions often undergo complex phase transitions. Among them, CeSb is the most famous material where a number of the distinct magnetic phases called devil's staircase appear. We observed the electronic structure evolution across the devil's staircase transitions using bulk-sensitive angle-resolved photoemission spectroscopy.
早川 頌*; 土井原 康平*; 沖田 泰良*; 板倉 充洋; 愛知 正温*; 鈴木 克幸*
Journal of Materials Science, 54(17), p.11509 - 11525, 2019/09
We performed molecular dynamics simulations to evaluate the effects of stacking fault energy (SFE) on interactions between a screw dislocation and spherical voids in face-centered cubic (fcc) metals. It was observed that the frequency of the cross-slips is a critical factor affecting the interaction, with primarily three different interaction morphologies being observed: (1) the two partial dislocations detach from the void independently with a time lag, (2) the two partial dislocations detach from the void almost simultaneously on a single slip plane, and (3) the two partial dislocations detach from the void almost simultaneously while involving more than one cross-slip and a jog formation. The magnitude of the critical resolved shear stress (CRSS) increases in the order mentioned above. The CRSS values for interaction morphology (2), which was observed most frequently in this study, were in good agreement with those predicted analytically by adjusting the parameters dependent on the SFE. Based on the obtained results, we discussed the applicability of the analytical model for void hardening in fcc metals. The results of this work contribute significantly to the modeling of mechanical property degradation in irradiated metals.
早川 頌*; 沖田 泰良*; 板倉 充洋; 川畑 友弥*; 鈴木 克幸*
Journal of Materials Science, 54(16), p.11096 - 11110, 2019/08
We performed molecular dynamics simulations of displacement cascades in FCC metals under Poisson's deformation using interatomic potentials differing in stacking fault energy (SFE), in order to investigate the effect of tensile strain on the SFE dependence of defect formation processes. There was no clear SFE dependence of the number of residual defects and the size distribution of defect clusters under both no strain and the applied strain, while the strain enhanced the defect formation to a certain extent. We also observed that the strain affected the formations of self-interstitial atom (SIA) clusters depending on their size and the Burgers vector. These results were consistent with the analysis based on the defect formation energies. Meanwhile, the number of SIA perfect loops was higher at lower SFE under both no strain and the applied strain, leading to an increase in the ratio of glissile SIA clusters with a decrease in SFE. Further, the absolute number of SIA perfect loops was increased by the applied strain, while the SFE dependence of the number of SIA perfect loops was not affected. These findings were associated with the difference in formation energy between an SIA perfect loop and an SIA Frank loop. The insights extracted from this study significantly contribute to the modeling of microstructural evolution in nuclear materials under irradiation, especially for low SFE metals such as austenitic stainless steels.
中西 大貴*; 川畑 友弥*; 土井原 康平*; 沖田 泰良*; 板倉 充洋; 鈴木 克幸*
Philosophical Magazine, 98(33), p.3034 - 3047, 2018/09
早川 頌*; 沖田 泰良*; 板倉 充洋; 愛知 正温*; 鈴木 克幸*
Philosophical Magazine, 98(25), p.2311 - 2325, 2018/06
土井原 康平*; 沖田 泰良*; 板倉 充洋; 愛知 正温*; 鈴木 克幸*
Philosophical Magazine, 98(22), p.2061 - 2076, 2018/05
黒田 健太*; 越智 正之*; 鈴木 博之*; 平山 元昭*; 中山 充大*; 野口 亮*; Bareille, C.*; 明比 俊太朗*; 國定 聡*; 室 隆桂之*; et al.
Physical Review Letters, 120(8), p.086402_1 - 086402_6, 2018/02
We use bulk-sensitive soft X-ray angle-resolved photoemission spectroscopy and investigate bulk electronic structures of Ce monopnictides (CeX; X=P, As, Sb and Bi). By exploiting a paradigmatic study of the band structures as a function of their spin-orbit coupling (SOC), we draw the topological phase diagram of CeX and unambiguously reveal the topological phase transition from a trivial to a nontrivial regime in going from CeP to CeBi induced by the band inversion.
伊藤 大介*; Rivera, M. N.*; 齊藤 泰司*; 青柳 光裕; 神山 健司; 鈴木 徹*
Proceedings of 17th International Topical Meeting on Nuclear Reactor Thermal Hydraulics (NURETH-17) (USB Flash Drive), 10 Pages, 2017/09
Two-phase flow through porous media must be well understood to develop a severe accident analysis code not only for light water reactor (LWR) but also sodium-cooled fast reactor (SFR). When a core disruptive accident occurs in SFR, the fuel inside the core become melted and interacts with the coolant. As a result, gas-liquid two-phase flow will be formed in the debris bed, which may have porous nature depending on the cooling process. Thus, as first step, the present work focuses on the characteristics of pressure drop in two-phase flows in different porous media conditions (porous size, liquid and gas flow velocity). To construct an experimental database, the measured pressure drop under different conditions was compared with existing correlations. In addition, X-ray radiography, which is very helpful to understand the two-phase structure inside the porous media, was applied to measure porosity and void fraction distribution in the packed bed of spheres.
Nava, M.*; 伊藤 大介*; 齊藤 泰司*; 青柳 光裕; 神山 健司; 鈴木 徹*
Proceedings of 25th International Conference on Nuclear Engineering (ICONE-25) (CD-ROM), 5 Pages, 2017/07
Two-phase flow through porous media should be well understood to develop a severe accident analysis code not only for light water reactor but also sodium cooled fast reactor (SFR). When a core disruptive accident occurs in SFR, the fuel inside the core become melted and interacts with the coolant. As a result, gas-liquid two-phase flow will be formed in the debris bed, which may have porous nature depending on the cooling process. Thus, as first step, the present work focuses on the characteristics of pressure drop in single and two-phase flows in different porous media conditions (porous size, liquid and gas flow velocity). In addition, in order to construct an experimental database, the measured pressure drop under different conditions was compared with existing correlations.
伊藤 大介*; Nava, M.*; 齊藤 泰司*; 青柳 光裕; 神山 健司; 鈴木 徹*
Proceedings of 2017 Japan-US Seminar on Two-Phase Flow Dynamics (JUS 2017), 4 Pages, 2017/06
Two-phase flow through porous media should be well understood to develop a severe accident analysis code not only for light water reactor but also sodium-cooled fast reactor (SFR). When a core disruptive accident occurs in SFR, the fuel inside the core become melted and interacts with the coolant. As a result, gas-liquid two-phase flow will be formed in the debris bed, which may have porous nature depending on the cooling process. Thus, as first step, the present work focuses on the characteristics of pressure drop in two-phase flows in different porous media conditions (porous size, liquid and gas flow velocity). In addition, to construct an experimental database, the measured pressure drop under different conditions was compared with existing correlations.
青柳 光裕; 神山 健司; 飛田 吉春; 鈴木 徹
Proceedings of 10th International Topical Meeting on Nuclear Thermal Hydraulics, Operation and Safety (NUTHOS-10) (USB Flash Drive), 14 Pages, 2014/12
鈴木 光弘; 中村 秀夫
Journal of Nuclear Science and Technology, 47(12), p.1193 - 1205, 2010/12
鈴木 光弘; 竹田 武司; 中村 秀夫
JAEA-Research 2009-057, 188 Pages, 2010/02
鈴木 光弘; 中村 秀夫
Proceedings of 13th International Topical Meeting on Nuclear Reactor Thermal Hydraulics (NURETH-13) (CD-ROM), 17 Pages, 2009/09