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Long-term behavior of vacancy defects in Pu-Ga alloy: Effects of temperature and Ga concentration
Xu, Lei1; Wang, Li-Fang1; Chen, Xin1; Gao, Xing-Yu1; Shang, Hong-Hui2; Liu, Hai-Feng1; Song, Hai-Feng1
2021-10-01
发表期刊COMPUTATIONAL AND THEORETICAL CHEMISTRY
ISSN2210-271X
卷号1204页码:10
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.
关键词Vacancy defects Dynamical evolution Pu-Ga alloy Actinide metals Atomistic kinetic Monte Carlo Molecular dynamics
DOI10.1016/j.comptc.2021.113338
收录类别SCI
语种英语
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
WOS类目Chemistry, Physical
WOS记录号WOS:000701956500006
出版者ELSEVIER
引用统计
被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://119.78.100.204/handle/2XEOYT63/17069
专题中国科学院计算技术研究所期刊论文_英文
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
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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.
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