科研之友
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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's modulus, the Poisson's ratio, and the anisotropy factor, are presented. The Debye temperature and sound velocity under high pressure have also been calculated. Debye approximation is used to estimate the zero-point vibrational energy.
- 出版日期2008-6-1
- 单位中国科学技术大学
