Ab initio Calculation of Elastic Properties of Rock-Salt and Zinc-Blend MgS under Pressure
首发时间:2009-01-05
Abstract:The elastic properties of zinc-blend (ZB) and rock-salt (RS) MgS are calculated by ab initio method. The calculation shows that the enthalpy for RS structure and for ZB structure essentially is the same at ambient pressure. The ZB structure becomes unstable above 5 GPa. For these two structures, the pressure dependences of typical elastic properties, i.e. the bulk modulus, the shear modulus, the Young modulus, the Poisson ratio and the anisotropy factor, are presented. The Debye temperature and sound velocity under high pressure has also been calculated. Debye approximation is used to estimate the zero-point vibrational energy.
keywords: ab initio calculation elastic properties high pressure MgS
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Ab initio Calculation of Elastic Properties of Rock-Salt and Zinc-Blend MgS under Pressure
摘要:The elastic properties of zinc-blend (ZB) and rock-salt (RS) MgS are calculated by ab initio method. The calculation shows that the enthalpy for RS structure and for ZB structure essentially is the same at ambient pressure. The ZB structure becomes unstable above 5 GPa. For these two structures, the pressure dependences of typical elastic properties, i.e. the bulk modulus, the shear modulus, the Young modulus, the Poisson ratio and the anisotropy factor, are presented. The Debye temperature and sound velocity under high pressure has also been calculated. Debye approximation is used to estimate the zero-point vibrational energy.
关键词: ab initio calculation; elastic properties; high pressure; MgS
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