中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS

文献类型:期刊论文

作者J. Chang ; X. R. Chen ; W. Zhang ; J. Zhu
刊名Chinese Physics B
出版日期2008
卷号17期号:4页码:1377-1382
关键词density functional theory elastic constants thermodynamic properties Gruneisen parameter BeS beryllium chalcogenides bes ab-initio calculations equation-of-state electronic-structure optical-properties high-pressure bete constants approximation phase
ISSN号1674-1056
中文摘要In this paper the elastic and thermodynamic proper-ties of the cubic zinc-blende structure BeS at different pressures and temperatures are investigated by using ab initio plane-wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The calculated results are in excellent agreement with the available experimental data and other theoretical results. It is found that the zinc-blende structure BeS should be unstable above 60GPa. The thermodynamic properties of the zinc-blende structure BeS are predicted by using the quasi-harmonic Debye model. The pressure-volume-temperature (P - V - T) relationship, the variations of the thermal expansion coefficient a and the heat capacity C(V) with pressure P and temperature T, as well as the Gruneisen parameter-pressure-temperature (gamma - P - T) relationship are obtained systematically in the ranges of 0-90GPa and 0-2000K.
原文出处://WOS:000255096900037
公开日期2012-04-13
源URL[http://210.72.142.130/handle/321006/32657]  
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
J. Chang,X. R. Chen,W. Zhang,et al. First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS[J]. Chinese Physics B,2008,17(4):1377-1382.
APA J. Chang,X. R. Chen,W. Zhang,&J. Zhu.(2008).First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS.Chinese Physics B,17(4),1377-1382.
MLA J. Chang,et al."First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS".Chinese Physics B 17.4(2008):1377-1382.

入库方式: OAI收割

来源:金属研究所

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