First-principles determination of the structure, elastic constant, phase diagram and thermodynamics of NiTi alloy

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	First-principles determination of the structure, elastic constant, phase diagram and thermodynamics of NiTi alloy
	Z. Y. Zeng; C. E. Hu; L. C. Cai; X. R. Chen; F. Q. Jing
	2010
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	405 期号:17 页码:3665-3672
摘要	We have investigated the structural and elastic properties of Ni, Ti and NiTi alloy from first-principles calculations. Elastic constants are calculated from the evaluation of the relationships of the energy and small strains using density-functional technique. From the elastic constants, other elastic properties are also obtained. Comparing with the experimental data, our results are satisfactory. Within quasi-harmonic Debye approximation, the phase diagram and thermodynamic properties of NiTi alloy are predicted successfully. The predicted phase boundary between the austenite B2 phase and martensite B19' phase can be described as a third order polynomial T = 287 - 1.4155P + 0.1206P(2) - 6.4190 x 10(-4)P(3). We have also predicted some thermodynamic properties of NiTi, such as the thermal equation of state, thermal expansivity and thermal pressure. (C) 2010 Elsevier By. All rights reserved.
部门归属	[zeng, zhao-yi; hu, cui-e; chen, xiang-rong; jing, fu-qian] sichuan univ, coll phys sci & technol, chengdu 610065, peoples r china. [zeng, zhao-yi; hu, cui-e; cai, ling-cang; jing, fu-qian] china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys res, mianyang 621900, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;zeng, zy (reprint author), sichuan univ, coll phys sci & technol, chengdu 610065, peoples r china;zhaoyizeng@126.com xrchen@126.com
关键词	Niti Thermodynamics Elastic Constant Density Functional Theory Shape-memory Alloys Augmented-wave Method Neutron-diffraction Internal Frictions Lattice Stability 1st Principles Temperature Pressure Moduli Transformation
URL	查看原文
WOS记录号	WOS:000280897500030
引用统计	被引频次：32[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/321006/31676
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. Y. Zeng,C. E. Hu,L. C. Cai,et al. First-principles determination of the structure, elastic constant, phase diagram and thermodynamics of NiTi alloy[J]. Physica B-Condensed Matter,2010,405(17):3665-3672.
APA	Z. Y. Zeng,C. E. Hu,L. C. Cai,X. R. Chen,&F. Q. Jing.(2010).First-principles determination of the structure, elastic constant, phase diagram and thermodynamics of NiTi alloy.Physica B-Condensed Matter,405(17),3665-3672.
MLA	Z. Y. Zeng,et al."First-principles determination of the structure, elastic constant, phase diagram and thermodynamics of NiTi alloy".Physica B-Condensed Matter 405.17(2010):3665-3672.