Structural and thermodynamic properties of hexagonal BeO at high pressures and temperatures

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	Structural and thermodynamic properties of hexagonal BeO at high pressures and temperatures
	H. F. Song; H. F. Liu; E. Tian
	2007
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	19 期号:45
摘要	We present a first-principles scheme to study the structural and thermodynamic properties of hexagonal BeO at high pressures and temperatures, based on our recently developed modified mean-field potential (MMFP) approach. By taking the effect of the structural parameters on the free energy into account, we investigate the ground-state properties of BeO at ambient conditions, structural parameters varying with temperature and pressure, thermal equation of state, and Hugoniot curve. The calculated properties are in good agreement with available experimental data and other theoretical results.
部门归属	inst appl phys & computat math, beijing 100088, peoples r china. china univ geosci, sch mat sci & technol, beijing 100083, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;song, hf (reprint author), inst appl phys & computat math, pob 8009, beijing 100088, peoples r china
关键词	Total-energy Calculations Augmented-wave Method Equation-of-state Phase-transformation Molecular-dynamics Thermal-properties Mgsio3 Perovskite Elastic-constants Lattice-dynamics Beryllium-oxide
URL	查看原文
WOS记录号	WOS:000250688700030
引用统计	被引频次：15[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/321006/33813
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. F. Song,H. F. Liu,E. Tian. Structural and thermodynamic properties of hexagonal BeO at high pressures and temperatures[J]. Journal of Physics-Condensed Matter,2007,19(45).
APA	H. F. Song,H. F. Liu,&E. Tian.(2007).Structural and thermodynamic properties of hexagonal BeO at high pressures and temperatures.Journal of Physics-Condensed Matter,19(45).
MLA	H. F. Song,et al."Structural and thermodynamic properties of hexagonal BeO at high pressures and temperatures".Journal of Physics-Condensed Matter 19.45(2007).