First-Principles Calculations of Elastic and Thermal Properties of Molybdenum Disilicide
ZHU Zun-Lue1, FU Hong-Zhi2, SUN Jin-Feng1,2, LIU Yu-Fang1, SHI De-Heng1, XU Guo-Liang1
1College of Physics and Information Engineering, Henan Normal University, Xinxiang 4530072College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022
First-Principles Calculations of Elastic and Thermal Properties of Molybdenum Disilicide
ZHU Zun-Lue1, FU Hong-Zhi2, SUN Jin-Feng1,2, LIU Yu-Fang1, SHI De-Heng1, XU Guo-Liang1
1College of Physics and Information Engineering, Henan Normal University, Xinxiang 4530072College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022
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.
Abstract：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.
ZHU Zun-Lue;FU Hong-Zhi;SUN Jin-Feng;LIU Yu-Fang;SHI De-Heng;XU Guo-Liang. First-Principles Calculations of Elastic and Thermal Properties of Molybdenum Disilicide[J]. 中国物理快报, 2009, 26(8): 86203-086203.
ZHU Zun-Lue, FU Hong-Zhi, SUN Jin-Feng, LIU Yu-Fang, SHI De-Heng, XU Guo-Liang. First-Principles Calculations of Elastic and Thermal Properties of Molybdenum Disilicide. Chin. Phys. Lett., 2009, 26(8): 86203-086203.
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