検索対象:     
報告書番号:
※ 半角英数字
 年 ~ 
 年
検索結果: 9 件中 1件目~9件目を表示
  • 1

発表形式

Initialising ...

選択項目を絞り込む

掲載資料名

Initialising ...

発表会議名

Initialising ...

筆頭著者名

Initialising ...

キーワード

Initialising ...

使用言語

Initialising ...

発行年

Initialising ...

開催年

Initialising ...

選択した検索結果をダウンロード

論文

Long-timescale transformations of self-interstitial atom clusters of Cu using the SEAKMC method; The Effect of setting an activation energy threshold for saddle point searches

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

 被引用回数:0 パーセンタイル:16.1(Materials Science, Multidisciplinary)

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.

論文

Molecular dynamics simulation to elucidate effects of spatial geometry on interactions between an edge dislocation and rigid, impenetrable precipitate in Cu

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

 被引用回数:1 パーセンタイル:31.35(Materials Science, Multidisciplinary)

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 ($$zeta$$). 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 $$zeta=0$$. 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 $$zeta=0$$. This study confirmed that it is necessary to analyze the CRSS by changing $$zeta$$ 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 $$zeta=0$$.

論文

Molecular dynamics simulations to quantify the interaction of a rigid and impenetrable precipitate with an edge dislocation in Cu

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

 被引用回数:5 パーセンタイル:77.68(Materials Science, Multidisciplinary)

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 $$pm$$ 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.

論文

Molecular dynamic simulations evaluating the effect of the stacking fault energy on defect formations in face-centered cubic metals subjected to high-energy particle irradiation

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

 被引用回数:7 パーセンタイル:59.17(Materials Science, Multidisciplinary)

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$$_{rm PKA}$$) 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$$_{rm PKA}$$. However, for larger clusters, which can be detected only at a high E$$_{rm PKA}$$, 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 ($$Delta$$E$$_{rm F-P}$$) for the small clusters decreases as the SFE increases. In contrast, for the larger clusters, the SFE dependence of $$Delta$$E$$_{rm F-P}$$ 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$$_{rm PKA}$$ = 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 E$$_{rm PKA}$$s were similar to stacking fault tetrahedrons.

論文

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

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

 被引用回数:13 パーセンタイル:56.98(Materials Science, Multidisciplinary)

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.

論文

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

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

 被引用回数:8 パーセンタイル:42.81(Materials Science, Multidisciplinary)

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.

論文

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

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

 被引用回数:7 パーセンタイル:41.18(Materials Science, Multidisciplinary)

BCC鉄における格子間原子クラスタは容易方向へのすべり運動とは別に垂直方向への保存的上昇運動を行い、これにより三次元的な運動を行う。この拡散の三次元性は転位への吸収確率に大きく影響し、材料のスエリングなどの照射劣化挙動を左右する。この保存的上昇運動を分子動力学計算とモンテカルロ計算を組み合わせた手法で解析し、移動障壁エネルギーを評価したところ、従来の弾性理論により予想されていた値よりはるかに大きい値が得られた。

口頭

BCC-Feにおける転位-結晶欠陥集合体間相互作用の原子論的解析

早川 頌; 沖田 泰良*; 板倉 充洋; Haixuan, X.*; Osetsky, Y.*

no journal, , 

本研究は、原子炉構造材特有の材料劣化であるボイドスエリングのミクロメカニズムである、自己格子間原子集合体の転位への吸収過程における保存的上昇運動を通した三次元的運動に関して、原子論的アプローチによる予測手法を構築することを目的としている。本発表では、上記自己格子間原子集合体の保存的上昇運動を通した三次元的運動に関する原子的挙動予測手法と、手法の妥当性検証のために行なった分子動力学計算との比較結果を公表する。開発した手法とそれにより得られる結果は、従来ボイドスエリング定量化の際に欠落していた自己格子間原子集合体の三次元的挙動に関する新たな知見を与えるものであり、原子炉構造材の劣化予測に大きく資するものである。

口頭

BCC鉄における自己格子間原子集合体の三次元的運動に関する検討

早川 頌*; 沖田 泰良*; 板倉 充洋; Haixuan, X.*; Osetsky, Y.*

no journal, , 

本研究は、照射下原子炉構造材に特有の結晶欠陥である自己格子間原子集合体に着目し、これら集合体の成長・合体の誘発メカニズムである集合体の三次元的挙動の定量化を目的とする。本発表では、シミュレーション技術開発室がこれまで行なってきた集合体三次元的挙動に関するon-the-fly kinetic Monte Carloによる計算結果と、それらから抽出できる知見を発表する。

9 件中 1件目~9件目を表示
  • 1