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First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS
  • ISSN号：1674-1056
  • 期刊名称：《中国物理B：英文版》
  • 时间：0
  • 分类：O414.1[理学—理论物理;理学—物理]
  • 作者机构：[1]College of Physical Science and Technology, Sichuan University, Chengdu 610064, China, [2]International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • 相关基金：Project supported by the National Natural Science Foundation of China （Grant No 10576020） and the NSAF （Grant No 10776022）.
作者： 常景[1], 陈向荣[1,2], 张伟[1], 朱俊[1]
关键词： 硫化铍, 基本原理计算, 密度泛函理论, 弹性常数, 热力学性能, density functional theory, elastic constants, thermodynamic properties, Griineisen parameter, BeS
中文摘要：

In this paper the elastic and thermodynamic properties 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 α and the heat capacity C V with pressure P and temperature T,as well as the Gru¨neisen parameter-pressure-temperature (γ P T) relationship are obtained systematically in the ranges of 0-90GPa and 0-2000K.

英文摘要：

In this paper the elastic and thermodynamic properties 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 α and the heat capacity Cv with pressure P and temperature T, as well as the Gruneisen parameter-pressure-temperature （γ- P - T） relationship are obtained systematically in the ranges of 0-90GPa and 0-2000K.

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期刊信息
  • 《中国物理B：英文版》
  • 中国科技核心期刊
  • 主管单位:中国科学院
  • 主办单位:中国物理学会和中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京 中关村 中国科学院物理研究所内
  • 邮编：100080
  • 邮箱：
  • 电话：010-82649026 82649519
  • 国际标准刊号：ISSN：1674-1056
  • 国内统一刊号：ISSN：11-5639/O4
  • 邮发代号:
  • 获奖情况:
  • 国内外数据库收录:
  • 被引量:406