Ab initio calculations of elastic constants and thermodynamic properties of Li2O for high temperatures and pressures

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	Ab initio calculations of elastic constants and thermodynamic properties of Li2O for high temperatures and pressures
	X. F. Li; X. R. Chen; C. M. Meng; G. F. Ji
	2006
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	139 期号:5 页码:197-200
摘要	The elastic constants and thermodynamic properties of Li2O for high temperatures and pressures are calculated by the ab initio unrestricted Hartree-Fock (HF) linear combination of atomic orbital (LCAO) periodic approach. The lattice constant, elastic constants, Debye temperature, and thermal expansion coefficient obtained are in good agreement with the available experimental data and other theoretical results. It is found that at zero pressure the elastic constants C-11, C-12 and C-44, bulk modulus B and Debye temperature Theta(D) decrease monotonically over the wide range of temperatures from 0 to 1100 K. When the temperature T > 1100 K, C-12 approaches zero, consistently with the transition temperature 1200 K. However, with increasing pressure, they all increase monotonically and the anisotropy will weaken. (c) 2006 Elsevier Ltd. All fights reserved.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, sichuan, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. chinese acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, sichuan, peoples r china;xrchen@126.com
关键词	Li2o Elastic Constants Debye Temperature Thermal Expansion Coefficient 1st-principles Calculations Lithium-oxide Model Simulation Mgb2
URL	查看原文
WOS记录号	WOS:000239777100001
引用统计	被引频次：46[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/321006/34314
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. F. Li,X. R. Chen,C. M. Meng,et al. Ab initio calculations of elastic constants and thermodynamic properties of Li2O for high temperatures and pressures[J]. Solid State Communications,2006,139(5):197-200.
APA	X. F. Li,X. R. Chen,C. M. Meng,&G. F. Ji.(2006).Ab initio calculations of elastic constants and thermodynamic properties of Li2O for high temperatures and pressures.Solid State Communications,139(5),197-200.
MLA	X. F. Li,et al."Ab initio calculations of elastic constants and thermodynamic properties of Li2O for high temperatures and pressures".Solid State Communications 139.5(2006):197-200.