First-Principles Calculations of Elastic and Thermal Properties of Molybdenum Disilicide  

作　　者：朱遵略 付宏志 孙金锋 刘玉芳 施德恒 徐国亮 

机构地区：[1]College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007 [2]College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022

出　　处：《Chinese Physics Letters》2009年第8期247-250,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant No 60777012 and the Program for Science and Technology Innovation Talents in Universities of Henan Province under Grant No 2008HASTIT008.

摘　　要：The first-principles plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to anaylse the equilibrium lattice parameters, six independent elastic constants, bulk moduli, thermal expansions and heat capacities of MoSi2. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties, thermodynamic properties and vibrational effects. The calculated zero pressure elastic constants are in overall good agreement with the experimental data. The calculated heat capacities and the thermal expansions agree well with the observed values under ambient conditions and those calculated by others. The results show that the temperature has hardly any effect under high pressure.The first-principles plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to anaylse the equilibrium lattice parameters, six independent elastic constants, bulk moduli, thermal expansions and heat capacities of MoSi2. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties, thermodynamic properties and vibrational effects. The calculated zero pressure elastic constants are in overall good agreement with the experimental data. The calculated heat capacities and the thermal expansions agree well with the observed values under ambient conditions and those calculated by others. The results show that the temperature has hardly any effect under high pressure.

关 键 词：sea surface nonliear interaction numerical method 

分 类 号：O641.121[理学—物理化学] TM912[理学—化学]