First-principles phase transition and equation of state of titanium

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	First-principles phase transition and equation of state of titanium; First-principles phase transition and equation of state of titanium
	Y. J. Hao; L. Zhang; X. R. Chen; Y. H. Li; H. L. He
	2008 ; 2008
发表期刊	Solid State Communications ; Solid State Communications
ISSN	0038-1098 ; 0038-1098
卷号	146 期号:3-4 页码:105-109
摘要	The projector augmented wave method (PAW) within the Perdew-Burke-Ernzerhof (PBE) form of generalized gradient approximation (GGA) is applied to investigate the effect of hydrostatic pressure on the structures of titanium metal. In our calculations, the full geometry optimization for all the structures at each volume considered is performed. The phase sequence omega -> gamma -> delta has been obtained and is in good agreement with the experimental results of Vohra et al. and Akahama et al. The obtained phase transition delta -> bcc is at ca. 160.9 GPa. This conclusion is in accordance with those of Kutepov et al. and Joshi et al. The quasi-harmonic Debye model for the first time is used to predict phase diagam of alpha -> omega and the result is in better agreement with the experimental data than those from earlier calculations at 300 K. (C) 2008 Elsevier Ltd. All rights reserved.; The projector augmented wave method (PAW) within the Perdew-Burke-Ernzerhof (PBE) form of generalized gradient approximation (GGA) is applied to investigate the effect of hydrostatic pressure on the structures of titanium metal. In our calculations, the full geometry optimization for all the structures at each volume considered is performed. The phase sequence omega -> gamma -> delta has been obtained and is in good agreement with the experimental results of Vohra et al. and Akahama et al. The obtained phase transition delta -> bcc is at ca. 160.9 GPa. This conclusion is in accordance with those of Kutepov et al. and Joshi et al. The quasi-harmonic Debye model for the first time is used to predict phase diagam of alpha -> omega and the result is in better agreement with the experimental data than those from earlier calculations at 300 K. (C) 2008 Elsevier Ltd. All rights reserved.
部门归属	[hao, yan-jun; zhang, lin; li, ying-hua; he, hong-liang] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china. [hao, yan-jun; chen, xiang-rong] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;zhang, l (reprint author), china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, pob 919-102, mianyang 621900, peoples r china;yjhao@126.com zhanglinbox@263.net ; [hao, yan-jun; zhang, lin; li, ying-hua; he, hong-liang] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china. [hao, yan-jun; chen, xiang-rong] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;zhang, l (reprint author), china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, pob 919-102, mianyang 621900, peoples r china;yjhao@126.com zhanglinbox@263.net
关键词	Ti Ti Phase Transition Phase Transition Equation Of State Equation Of State Augmented-wave Method Augmented-wave Method Thermodynamic Properties Thermodynamic Properties Crystal-structures Crystal-structures Elastic-constants Elastic-constants C-bn C-bn Pressures Pressures Solids Solids Ti Ti Model Model Omega Omega
URL	查看原文 ; 查看原文
WOS记录号	WOS:000255210800001 ; WOS:000255210800001
引用统计	被引频次：27[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/321006/32797
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. J. Hao,L. Zhang,X. R. Chen,et al. First-principles phase transition and equation of state of titanium, First-principles phase transition and equation of state of titanium[J]. Solid State Communications, Solid State Communications,2008, 2008,146, 146(3-4):105-109, 105-109.
APA	Y. J. Hao,L. Zhang,X. R. Chen,Y. H. Li,&H. L. He.(2008).First-principles phase transition and equation of state of titanium.Solid State Communications,146(3-4),105-109.
MLA	Y. J. Hao,et al."First-principles phase transition and equation of state of titanium".Solid State Communications 146.3-4(2008):105-109.