Point defects and their interaction in TiNi from first-principles calculations

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	Point defects and their interaction in TiNi from first-principles calculations
	J. M. Lu; Q. M. Hu; L. Wang; Y. J. Li; D. S. Xu; R. Yang
	2007
发表期刊	Physical Review B
ISSN	1098-0121
卷号	75 期号:9
摘要	A first-principles plane-wave pseudopotential method based on density functional theory is used to investigate the concentrations of point defects and their interaction in TiNi. The calculations show that, in the thermal equilibrium state, TiNi develops antisite-type point defect configurations. In accordance with the sequence of the stability of the B2, B19, and B19(') phases, the concentrations of the point defects in stoichiometric TiNi at the identical temperature decrease from B2 to B19 to B19('). At high temperature, there are considerable amounts of vacancies in Ti-rich compounds. The calculated interaction energies show that the nearest-neighboring Ni antisite and Ti antisite are attractive to each other, whereas the second-nearest-neighboring Ni antisites repel each other and Ti antisites mutually attract, which indicates that a Ti-rich domain may appear in stoichiometric TiNi, and also explains the high solubility of excess Ni and low solubility of excess Ti in TiNi. The electronic structure mechanisms behind the interactions between the point defects are discussed based on charge density calculations. It was shown that the attractive interaction between Ti antisites is due to the accumulation of electron density between the Ti antisites, whereas the repulsion between Ni antisites is due to the depletion of electron density between them.
部门归属	chinese acad sci, inst metal res, shenyang natl lab mat sci, shenyang 110016, peoples r china. chinese acad sci, inst metal res, dept mat special environm, shenyang 110016, peoples r china. chinese acad sci, inst metal res, dept titanium alloys, shenyang 110016, peoples r china.;hu, qm (reprint author), chinese acad sci, inst metal res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china, peoples r china;qmhu@imr.ac.cn
关键词	Martensitic-transformation Crystal-structure Niti Phase Ti50ni47fe3 Alloys Transition Energy
URL	查看原文
WOS记录号	WOS:000245328500025
引用统计	被引频次：39[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/321006/33736
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. M. Lu,Q. M. Hu,L. Wang,et al. Point defects and their interaction in TiNi from first-principles calculations[J]. Physical Review B,2007,75(9).
APA	J. M. Lu,Q. M. Hu,L. Wang,Y. J. Li,D. S. Xu,&R. Yang.(2007).Point defects and their interaction in TiNi from first-principles calculations.Physical Review B,75(9).
MLA	J. M. Lu,et al."Point defects and their interaction in TiNi from first-principles calculations".Physical Review B 75.9(2007).