The formation and anisotropic/isotropic diffusion behaviors of vacancy in typical twin boundaries of alpha-Ti: An ab initio study

doi:10.1016/j.commatsci.2018.12.030

IMR OpenIR

	The formation and anisotropic/isotropic diffusion behaviors of vacancy in typical twin boundaries of alpha-Ti: An ab initio study
	Ma, Shang-Yi; Wang, Shao-Qing
通讯作者	Ma, Shang-Yi(shyma@imr.ac.cn)
	2019-03-01
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	159 页码:257-264
摘要	The distinct atomic structure of twin boundary (TB) significantly affects the physical and mechanical behaviors of materials. In this work, the local atomic structure, the formation and diffusion of vacancy in (10 (1) over bar2), (11 (2) over bar1), (11 (2) over bar2) and (10 (1) over bar1) TBs of alpha-Ti were investigated in details using ab initio calculations. Our calculations illustrated that most atoms at or close to the TBs have lower atom coordination number (CN), thereby experiencing the positive changes of local volume and tension strain. The CN and strain state significantly affect the vacancy formation. It's shown that vacancy can easily form in these TBs, with the lower formation energy in the range of 1.26-1.59 eV. Our calculations further shown vacancy diffusion are somewhat anisotropic in (10 (1) over bar2), (10 (1) over bar1) and (11 (2) over bar2) TBs planes. Vacancy prefers to diffuse along the direction of [(1) over bar2 (1) over bar0] in (10 (1) over bar2) and (10 (1) over bar1) TBs, and along the twinning direction of [11 (2) over bar(3) over bar] in (11 (2) over bar2) TB, with the migration barriers of similar to 0.43, similar to 0.27, and similar to 0.31 eV, re- spectively. Vacancy diffusion in (11 (2) over bar1) TB plane is isotropic, with the migration barrier of similar to 0.25 eV. Our calculations demonstrated that the fast diffusion channel mediated by vacancy for metallic atoms transport in these TBs can be mainly ascribed to the lower migration barrier and formation energy of vacancy in TBs.
关键词	Twin boundary Alpha-Ti Vacancy Diffusion Migration barrier
资助者	National Key R&D Program of China ; National Natural Science Foundation of China ; CAS Key Research Program of Frontier Sciences ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase)
DOI	10.1016/j.commatsci.2018.12.030
收录类别	SCI
语种	英语
资助项目	National Key R&D Program of China[2016YFB0701302] ; National Natural Science Foundation of China[51390473] ; CAS Key Research Program of Frontier Sciences[QYZDY-SSW-JSC027] ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase)[U1501501]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000457856900025
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/131840
专题	中国科学院金属研究所
通讯作者	Ma, Shang-Yi
作者单位	Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Ma, Shang-Yi,Wang, Shao-Qing. The formation and anisotropic/isotropic diffusion behaviors of vacancy in typical twin boundaries of alpha-Ti: An ab initio study[J]. COMPUTATIONAL MATERIALS SCIENCE,2019,159:257-264.
APA	Ma, Shang-Yi,&Wang, Shao-Qing.(2019).The formation and anisotropic/isotropic diffusion behaviors of vacancy in typical twin boundaries of alpha-Ti: An ab initio study.COMPUTATIONAL MATERIALS SCIENCE,159,257-264.
MLA	Ma, Shang-Yi,et al."The formation and anisotropic/isotropic diffusion behaviors of vacancy in typical twin boundaries of alpha-Ti: An ab initio study".COMPUTATIONAL MATERIALS SCIENCE 159(2019):257-264.