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J4 ›› 2012, Vol. 47 ›› Issue (1): 39-43.

• 物理学 • 上一篇    下一篇

MgH2的结构与热力学性质的第一性原理研究

柳福提1,2,程晓洪2,张淑华3   

  1. 1.宜宾学院计算物理四川省高校重点实验室, 四川 宜宾 644000;
    2.宜宾学院物理与电子工程学院, 四川 宜宾 644000;3.宜宾学院实验与教学资源管理中心, 四川 宜宾 644000
  • 收稿日期:2011-07-25 出版日期:2012-01-20 发布日期:2012-06-29
  • 作者简介:柳福提(1978- ),男,副教授,主要从事凝聚态物理研究. Email:futiliu@163.com
  • 基金资助:

    宜宾学院青年基金资助项目(2010Q45)

First principles study of structure and thermodynamic properties of MgH2

LIU Fu-ti1,2, CHENG Xiao-hong2, ZHANG Shu-hua3   

  1. 1. Computational Physics Key Laboratory of Sichuan Province of Yibin University, Yibin 644000, Sichuan, China;
    2. School of Physics and Electronic Engineering of Yibin University, Yibin 644000, Sichuan, China;
    3. Centre for Experimental and Teaching Resource Management of Yibin University, Yibin 644000, Sichuan, China
  • Received:2011-07-25 Online:2012-01-20 Published:2012-06-29

摘要:

采用基于密度泛函的第一性原理方法计算了四角形MgH2的电子结构,通过准谐德拜模型研究了MgH2在压强为0~100GPa,温度为0~600K范围内的热力学性质。研究得到了MgH2零温零压下的平衡体积V、晶格常数、带隙,以及体弹模量B0、摩尔定压热容Cp,m、熵S、德拜温度Θ、体膨胀系数α随温度和压强的变化关系。

关键词: MgH2;第一性原理;热力学性质;准谐德拜模型

Abstract:

Based on the first principles electronic structure and thermodynamic properties of tetragonal MgH2 with pressures up 100GPa and temperatures up to 600K were studied with a quasi-harmonic Debye model. The volumes, equilibrium lattice parameter, energy gap were obtained, and the bulk modulus, heat capacity and entropy, Debye temperature and volume thermal expansion coefficient under different pressures and temperatures were successfully calculated.

Key words: MgH2; first principles; thermodynamic properties; quasi-harmonic Debye model

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