Accurate prediction of vacancy cluster structures and energetics in bcc transition metals

doi:10.1016/j.actamat.2021.116860

	Accurate prediction of vacancy cluster structures and energetics in bcc transition metals
	Hou, Jie 2,3; You, Yu-Wei 2; Kong, Xiang-Shan 1,2; Song, Jun 3; Liu, C. S.2
刊名	ACTA MATERIALIA
	2021-06-01
卷号	211
关键词	Nanovoid bcc Metal Multi-scale modelling Crystal defects
ISSN号	1359-6454
DOI	10.1016/j.actamat.2021.116860
通讯作者	Kong, Xiang-Shan(xskong@sdu.edu.cn) ; Song, Jun(jun.song2@mcgill.ca)
英文摘要	Knowledge on structures and energetics of vacancy clusters is fundamental to understand defect evolution in metals. Yet there remain no reliable methods able to determine essential structural details or to provide accurate assessment of energetics for general vacancy clusters. Here, we performed systematic first-principles investigations to examine stable structures and energetics of vacancy clusters in bcc metals, explicitly demonstrated the stable structures can be precisely determined by minimizing their Wigner-Seitz area, and revealed a linear relationship between formation energy and Wigner-Seitz area of vacancy clusters. We further developed a new physics-based model to accurately predict stable structures and energetics for arbitrary-sized vacancy clusters. This model was well validated by first-principles calculations and recent vacancy cluster annealing experiments, and showed distinct advantages over the widely used spherical approximation. The present work offers mechanistic insights that crucial for understanding vacancy cluster formation and evolution, provides crucial benchmarks for assessing empirical interatomic potentials, and enables a critical step towards predictive control and prevention of vacancy cluster related damage processes in structural metals. (c) 2021 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
资助项目	National MCF energy R&D Program of China[2018YFE0308102] ; National Natural Science Foundation of China[52071190] ; National Natural Science Foundation of China[11735015] ; National Natural Science Foundation of China[51771185] ; Natural Sciences and Engineering Research Council of Canada[RGPIN-2017-05187] ; Natural Sciences and Engineering Research Council of Canada[RGPAS 507979-17] ; fundamental research funds of Shandong University[2020GN001]
WOS关键词	NEUTRON-IRRADIATION DAMAGE ; INITIO MOLECULAR-DYNAMICS ; FE-CR ALLOYS ; MICROSTRUCTURAL EVOLUTION ; HYDROGEN EMBRITTLEMENT ; INTERATOMIC POTENTIALS ; TUNGSTEN ; DEFECTS ; ENERGY ; TEMPERATURE
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000670355900005
资助机构	National MCF energy R&D Program of China ; National Natural Science Foundation of China ; Natural Sciences and Engineering Research Council of Canada ; fundamental research funds of Shandong University
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/123397]
专题	中国科学院合肥物质科学研究院
通讯作者	Kong, Xiang-Shan; Song, Jun
作者单位	1.Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Shandong, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, POB 1129, Hefei 230031, Peoples R China 3.McGill Univ, Dept Min & Mat Engn, Montreal, PQ H3A 0C5, Canada
推荐引用方式 GB/T 7714	Hou, Jie,You, Yu-Wei,Kong, Xiang-Shan,et al. Accurate prediction of vacancy cluster structures and energetics in bcc transition metals[J]. ACTA MATERIALIA,2021,211.
APA	Hou, Jie,You, Yu-Wei,Kong, Xiang-Shan,Song, Jun,&Liu, C. S..(2021).Accurate prediction of vacancy cluster structures and energetics in bcc transition metals.ACTA MATERIALIA,211.
MLA	Hou, Jie,et al."Accurate prediction of vacancy cluster structures and energetics in bcc transition metals".ACTA MATERIALIA 211(2021).