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
刊名	Physica B-Condensed Matter
	2010
卷号	405 期号:17 页码:3665-3672
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
ISSN号	0921-4526
中文摘要	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.
原文出处	://WOS:000280897500030
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/31676]
专题	金属研究所_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.