TM-Zn金属间化合物结构稳定性的第一性原理研究

The structure stability of TM-Zn intermetallic compounds from first-principles calculations

基于能带结构,提出Jahn-Teller效应的诱发条件.基于声子色散曲线,揭示晶格动态稳定性和简并振动模式产生劈裂的物理特征.基于电子局域化函数和束缚能,揭示原子成键特性.结果表明,TM-Zn(TM=Ni,Pd,Pt,Cu,Ag,Au)金属间化合物发生立方到四方的相变变形过程中,结构保持稳定.

The induced-condition of Jahn-Teller effect was discussed l）y analyzing the partial band structure. The phonon dispersion curves were calculated to reveal the lattice dynamic stability and the separation of degenerate vibrational - models during the distortion process. Electron localization func-tions and bind energies were employed to intuitively describe the binding states of chemical bonds, respectively. The results show that the structure stabilities of TM-Zn（TM = Ni, Pd, Pt, Cu, Ag, Au） intermetallic compounds exist during the tetragonal distortion from cubic phase to tetragonal phase.