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0～100 GPa,温度为0～600 K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。
Based on the first principles electronic structure and thermodynamic properties of tetragonal MgH2 with pressures up 100 GPa and temperatures up to 600 K 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.
出处
《山东大学学报（理学版）》
CAS
CSCD
北大核心
2012年第1期39-43,54,共6页
Journal of Shandong University(Natural Science)
基金
宜宾学院青年基金资助项目(2010Q45)
关键词
MgH2
第一性原理
热力学性质
准谐德拜模型
MgH2
first principles
thermodynamic properties
quasi-harmonic Debye model
