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利用Chen-Mbius晶格反演获得的原子间相互作用势对LaT2Si2(T=Fe,Ni)金属间化合物的结构稳定性、晶格参数和晶格振动进行原子级模拟研究。计算结果表明,所获得稳定相的晶格参数和原子坐标与实验符合得很好。计算了LaT2Si2不同虚拟结构的X射线衍射图谱。通过无序扰动、整体变形和高温扰动检验了ThCr2Si2型LaT2Si2的相稳定性。利用原子间相互作用势,进一步计算了LaT2Si2化合物声子态密度、比热容及振动熵。
Atomic scale simulation of the structural stability, lattice parameters and lattice vibration of LaT2Si2 (T = Fe, Ni) intermetallics was performed by using the intermolecular interaction potential obtained from Chen-Mbius lattice inversion. The calculated results show that the lattice parameters and atomic coordinates of the obtained stable phase agree well with the experiment. The X-ray diffraction patterns of different virtual structures of LaT2Si2 were calculated. The phase stability of ThCr2Si2 LaT2Si2 was tested by disordered perturbation, global deformation and high temperature perturbation. The phonon state density, specific heat capacity and vibrational entropy of LaT2Si2 compound were calculated by using the interatomic potential.