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

doi:10.1016/j.jnucmat.2024.155112

IMECH-IR > 非线性力学国家重点实验室

	Capture efficiencies of point defects by 1/2 (111) edge dislocations in tungsten using atomistic simulations
	Fan, Xinyue 1,2; Jin, Shuo 1,2; Hao JN(郝剑楠)3; Sun, Lu 4; Li, XiaoChun 5; Liang, Linyun 1,2; Lu, GuangHong 1,2
通讯作者	Liang, Linyun([email protected]) ; Lu, Guang-Hong([email protected])
发表期刊	JOURNAL OF NUCLEAR MATERIALS
	2024-08-15
卷号	597 页码:11
ISSN	0022-3115
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.
关键词	Molecular dynamics Kinetic Monte Carlo Capture efficiency Dislocation Tungsten
DOI	10.1016/j.jnucmat.2024.155112
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:001237751600001
关键词[WOS]	NEUTRON-IRRADIATION ; GRAIN-BOUNDARIES ; MONTE-CARLO ; TEMPERATURE ; DYNAMICS ; RECOVERY ; VACANCY ; DAMAGE ; MICROSTRUCTURE ; 1ST-PRINCIPLES
WOS研究方向	Materials Science ; Nuclear Science & Technology
WOS类目	Materials Science, Multidisciplinary ; Nuclear Science & Technology
资助项目	National Natural Science Foundation of China[12075023] ; National Natural Science Foundation of China[12075021]
项目资助者	National Natural Science Foundation of China
论文分区	一类
力学所作者排名	3
RpAuthor	Liang, Linyun ; Lu, Guang-Hong
引用统计
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/95505
专题	非线性力学国家重点实验室
作者单位	1.Beihang Univ, Sch Phys, Beijing 100191, Peoples R China; 2.Beihang Univ, Beijing Key Lab Adv Nucl Mat & Phys, Beijing 100191, Peoples R China; 3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 4.North China Elect Power Univ, Sch Nucl Sci & Engn, Beijing 102200, Peoples R China; 5.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Fan, Xinyue,Jin, Shuo,Hao JN,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.Rp_Au:Liang, Linyun, Lu, Guang-Hong
APA	Fan, Xinyue.,Jin, Shuo.,郝剑楠.,Sun, Lu.,Li, XiaoChun.,...&Lu, GuangHong.(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.