Long-term behavior of vacancy defects in Pu-Ga alloy: Effects of temperature and Ga concentration

doi:10.1016/j.comptc.2021.113338

	Long-term behavior of vacancy defects in Pu-Ga alloy: Effects of temperature and Ga concentration
	Xu, Lei 1; Wang, Li-Fang 1; Chen, Xin 1; Gao, Xing-Yu 1; Shang, Hong-Hui 2; Liu, Hai-Feng 1; Song, Hai-Feng 1
刊名	COMPUTATIONAL AND THEORETICAL CHEMISTRY
	2021-10-01
卷号	1204 页码:10
关键词	Vacancy defects Dynamical evolution Pu-Ga alloy Actinide metals Atomistic kinetic Monte Carlo Molecular dynamics
ISSN号	2210-271X
DOI	10.1016/j.comptc.2021.113338
英文摘要	Vacancy and its clusters are among the most important defects induced by self-irradiation in plutonium-gallium (Pu-Ga) alloys. For decades-long stockpiles, the generation and evolution of vacancy defects could cause void swelling and helium bubble formation, resulting in the ageing of the Pu-Ga alloys. Therefore, to shed light on the ageing mechanisms caused by vacancies in Pu-Ga alloys, the long-term behaviour of vacancy defects in Pu-Ga alloys is simulated employing an AKMC model parameterized by molecular statics calculations. By tracking the number of vacancy defects, the size distribution of vacancy clusters, and the largest vacancy clusters over time, we found that temperature and Ga concentration significantly influence the evolution of vacancy defects in Pu-Ga alloys. Temperature changes could affect the clustering behaviour of mono vacancies, and critical temperatures initializing the nucleation of vacancy clusters are observed. On the other hand, adding Ga contents in Pu-Ga alloys could increase the migration energy of and attractive interaction among vacancies, leading to increased vacancy cluster numbers at high temperatures.
资助项目	Science Challenge Project[TZ2018002] ; National Key Research and Development Program of China[2016YFB0201203] ; Foundations of LCP
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000701956500006
内容类型	期刊论文
源URL	[http://119.78.100.204/handle/2XEOYT63/17068]
专题	中国科学院计算技术研究所
通讯作者	Song, Hai-Feng
作者单位	1.Inst Appl Phys & Computat Math, Lab Computat Phys, Huayuan Rd 6, Beijing 100088, Peoples R China 2.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Xu, Lei,Wang, Li-Fang,Chen, Xin,et al. Long-term behavior of vacancy defects in Pu-Ga alloy: Effects of temperature and Ga concentration[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2021,1204:10.
APA	Xu, Lei.,Wang, Li-Fang.,Chen, Xin.,Gao, Xing-Yu.,Shang, Hong-Hui.,...&Song, Hai-Feng.(2021).Long-term behavior of vacancy defects in Pu-Ga alloy: Effects of temperature and Ga concentration.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1204,10.
MLA	Xu, Lei,et al."Long-term behavior of vacancy defects in Pu-Ga alloy: Effects of temperature and Ga concentration".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1204(2021):10.