Point defects in TiNi-based alloys from ab-initio calculations

IMR OpenIR

	Point defects in TiNi-based alloys from ab-initio calculations
	Kulkova, S. E.; Bakulin, A. V.; Hu, Q. M.; Yang, R.; kulkova@ms.tsc.ru
	2015
发表期刊	MATERIALS TODAY-PROCEEDINGS
ISSN	2214-7853
卷号	2 页码:615-618
摘要	Ab initio calculations of the electronic structure and elastic properties of TiNi-based alloys were performed within density functional theory. The influence of impurities (transition, noble and simple metals) substituted both Ti or Ni atoms on the electronic structure of alloys near the Fermi level are analyzed. The formation energies of defects (antisites, vacancies, atomic swaps) are estimated. It is shown that Ni-antisites and swap defects have the lowest formation energies in TiNi-based alloys. The elastic constants of ternary TiNi-based alloys are calculated. (C) 2015 The Authors. Published by Elsevier Ltd.
部门归属	[kulkova, s. e. ; bakulin, a. v.] inst strength phys & mat sci sb ras, pr akad sky 2-4, tomsk 634021, russia ; [kulkova, s. e. ; bakulin, a. v.] natl res tomsk state univ, tomsk 634050, russia ; [hu, q. m. ; yang, r.] chinese acad sci, inst met res, shenyang 110016, peoples r china
关键词	Point Defects Electronic Structure Tini-based Alloys
收录类别	sci
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/75058
专题	中国科学院金属研究所
通讯作者	kulkova@ms.tsc.ru
推荐引用方式 GB/T 7714	Kulkova, S. E.,Bakulin, A. V.,Hu, Q. M.,et al. Point defects in TiNi-based alloys from ab-initio calculations[J]. MATERIALS TODAY-PROCEEDINGS,2015,2:615-618.
APA	Kulkova, S. E.,Bakulin, A. V.,Hu, Q. M.,Yang, R.,&kulkova@ms.tsc.ru.(2015).Point defects in TiNi-based alloys from ab-initio calculations.MATERIALS TODAY-PROCEEDINGS,2,615-618.
MLA	Kulkova, S. E.,et al."Point defects in TiNi-based alloys from ab-initio calculations".MATERIALS TODAY-PROCEEDINGS 2(2015):615-618.