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Capture efficiencies of point defects by 1/2 (111) edge dislocations in tungsten using atomistic simulations

文献类型：期刊论文

作者Fan, Xinyue4,5; Jin, Shuo4,5; Hao, Jiannan3; Sun, Lu2; Li, Xiao-Chun1; Liang, Linyun4,5; Lu, Guang-Hong4,5
刊名JOURNAL OF NUCLEAR MATERIALS
出版日期2024-08-15
卷号597页码:11
关键词Molecular dynamics Kinetic Monte Carlo Capture efficiency Dislocation Tungsten
ISSN号0022-3115
DOI10.1016/j.jnucmat.2024.155112
通讯作者Liang, Linyun(lyliang@buaa.edu.cn) ; Lu, Guang-Hong(lgh@buaa.edu.cn)
英文摘要We systematically study the interaction behaviors between a point defect (PD) and two types of 1/2 (111) {110} and 1/2 (111) {112} edge dislocations using molecular dynamics (MD), elastic dipole tensor, and kinetic Monte Carlo (KMC) methods in tungsten (W). We first determine the capture region of a vacancy and four types of selfinterstitial atoms (SIAs) by calculating their binding energies to both edge dislocations using MD. We then find anisotropic distributions of the diffusion energy barriers of PDs in dislocation systems employing the MD and elastic dipole tensor methods. Subsequently, we utilize the KMC method to obtain the lifetime of PDs and calculate the capture efficiencies of both edge dislocations to PDs at various temperatures and dislocation densities. Results show the capture efficiency of a vacancy decreases with increasing temperature, while it first increases and then decreases with increasing temperature for SIAs. As dislocation density increases, the capture efficiency of PDs increases. Ultimately, the swelling rate is estimated based on the capture efficiency and falls within the range of experimental data. The swelling rate increases first and then decreases with increasing temperature, and the maximum swelling rate occurs around 1200 K, while it increases with increasing the dislocation density. The present results are critical for understanding the interaction behaviors between PDs and 1/2 (111) edge dislocations in W, which provide an essential database for large-scale simulation methods such as rate theory and phase-field simulations.
WOS关键词NEUTRON-IRRADIATION ; GRAIN-BOUNDARIES ; MONTE-CARLO ; TEMPERATURE ; DYNAMICS ; RECOVERY ; VACANCY ; DAMAGE ; MICROSTRUCTURE ; 1ST-PRINCIPLES
资助项目National Natural Science Foundation of China[12075023] ; National Natural Science Foundation of China[12075021]
WOS研究方向Materials Science ; Nuclear Science & Technology
语种英语
WOS记录号WOS:001237751600001
资助机构National Natural Science Foundation of China
源URL[http://dspace.imech.ac.cn/handle/311007/95504]  
专题力学研究所_非线性力学国家重点实验室
通讯作者Liang, Linyun; Lu, Guang-Hong
作者单位1.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Anhui, Peoples R China
2.North China Elect Power Univ, Sch Nucl Sci & Engn, Beijing 102200, Peoples R China
3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
4.Beihang Univ, Beijing Key Lab Adv Nucl Mat & Phys, Beijing 100191, Peoples R China
5.Beihang Univ, Sch Phys, Beijing 100191, Peoples R China
推荐引用方式
GB/T 7714		 Fan, Xinyue,Jin, Shuo,Hao, Jiannan,et al. Capture efficiencies of point defects by 1/2 (111) edge dislocations in tungsten using atomistic simulations[J]. JOURNAL OF NUCLEAR MATERIALS,2024,597:11.
APA Fan, Xinyue.,Jin, Shuo.,Hao, Jiannan.,Sun, Lu.,Li, Xiao-Chun.,...&Lu, Guang-Hong.(2024).Capture efficiencies of point defects by 1/2 (111) edge dislocations in tungsten using atomistic simulations.JOURNAL OF NUCLEAR MATERIALS,597,11.
MLA Fan, Xinyue,et al."Capture efficiencies of point defects by 1/2 (111) edge dislocations in tungsten using atomistic simulations".JOURNAL OF NUCLEAR MATERIALS 597(2024):11.

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来源：力学研究所

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