Phase transition and elastic constants of CaO from first-principle calculations

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	Phase transition and elastic constants of CaO from first-principle calculations
	Y. Deng; O. H. Jia; X. R. Chen; J. Zhu
	2007
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	392 期号:1-2 页码:229-232
摘要	The structural B1-B2 phase transition of CaO and the elastic properties of the B1 phase of CaO are investigated by ab initio plane-wave pseudopotential density functional theory method. The dependences of the elastic constants c(ij), the aggregate elastic modulus B-s and G, the elastic anisotropic parameter A, and the Debye temperature Theta(D) on pressure are successfully discussed. From the usual condition of equal enthalpies, we find that the structural B1-B2 phase transition of CaO occurs at 62.8GPa, consistent with the experimental value 61 GPa. From our elastic constants of CaO under pressure, we find that the B1-B2 structural transformation occurs at about 178 GPa by the elastic instability, which is far higher than the transition pressure 62.8 GPa. (c) 2006 Elsevier B.V. All rights reserved.
部门归属	sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china. chinese acad engn phys, lab shock wave & detonat phys res, inst fluid phys, mianyang 621900, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china;xrchen@126.com
关键词	Phase Transition Elastic Properties Generalized Gradient Approximation Cao Alkaline-earth Oxides High-pressure Ab-initio Thermodynamic Properties Crystals Mgo Pseudopotentials Instabilities Temperature Stress
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WOS记录号	WOS:000245484200037
引用统计	被引频次：36[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/321006/33492
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Deng,O. H. Jia,X. R. Chen,et al. Phase transition and elastic constants of CaO from first-principle calculations[J]. Physica B-Condensed Matter,2007,392(1-2):229-232.
APA	Y. Deng,O. H. Jia,X. R. Chen,&J. Zhu.(2007).Phase transition and elastic constants of CaO from first-principle calculations.Physica B-Condensed Matter,392(1-2),229-232.
MLA	Y. Deng,et al."Phase transition and elastic constants of CaO from first-principle calculations".Physica B-Condensed Matter 392.1-2(2007):229-232.