Mg2Si同质异相体的平衡结构、状态方程和声子谱研究

Structural,Equation of States and Phonon Dispersion Curves of Mg2Si Polymorphs

  • 摘要: 在第一原理框架下,采用赝势平面波方法计算研究了Mg2Si晶体的晶胞常数、状态方程和声子谱等性质,得到的晶胞常数与实验值和前人的计算值是一致的.研究发现,反萤石结构Mg2Si,反氯铅矿结构Mg2Si和Ni2In型Mg2Si分别在压强为0~6 GPa,7.5~20.2 GPa和21.9~40 GPa范围内能够保持结构稳定.三种Mg2Si同质异相体的稳定性由高到低应该是:反萤石结构Mg2Si反氯铅矿结构Mg2SiNi2In型Mg2Si.利用晶格动力学方法计算了三种同质异相体的声子谱.

     

    Abstract: Based on the first-principles methods,the lattice parameter,equation of states and phonon dispersion curves of the three Mg2Si polymorphs are calculated by using the plane-wave pseudo-potential method.The anti-fluorite structure,the anti-cotunnite structure and the Ni2In-type structure of Mg2Si can retain their mechanical stability in the pressure intervals 06 GPa,7.520.2 GPa and 21.940 GPa,separately.The mechanical stabilities of three Mg2Si are: anti-fluorite s.

     

/

返回文章
返回