摘要
使用第一性原理方法研究了MgSiO3正交结构的晶格常数和弹性性质,并结合Debye-Grüneisen模型研究了压力从0到150GPa,温度从0到900K,MgSiO3正交结构的热力学性质,包括常压下晶胞体积V、定压热容CP、定体热容CV、熵S、德拜温度Θ、Grüneisen参数和体弹模量B随温度的变化以及不同压强下CP、CV、S、Θ、体膨胀系数α和Grüneisen参数与温度的关系.常压下计算的热容CP随温度的变化与实验数据符合很好.
The lattice parameters and elastic properties of orthorhombic MgSiO3 are got by using first principles.The thermodynamic properties for pressure up to 150 GPa and temperature up to 900 K are studied by using Debye-Grüneisen model,including the temperatures dependence of volumes,heat capacity,entropy,Debye temperature,Grüneisen and bulk modulus under ambient pressure.Meanwhile,CP,CV,S,Θ,volume thermal expansion coefficient and Grüneisen parameter under different pressures are successfully obtained.The results show the calculated heat capacity is in good agreement with experimental measurements under ambient pressure.
出处
《宜宾学院学报》
2012年第6期33-38,共6页
Journal of Yibin University
基金
四川省教育厅基金(09ZC048)
宜宾学院重点基金(2009Z07)
