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Comprehensive study of lattice mechanical properties of some FCC transition metals

机译：某些FCC过渡金属晶格力学性能的综合研究

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摘要

A model pseudopotential depending on an effective core radius but otherwise parameter free is proposed to study the equation of state, binding energy, interatomic interactions, phonon dispersion curves (in q and r-space analysis), Phonon density of states, mode Gruneisen parameters, maximum frequency omega(max), mean frequency , (1/2) = (/)(1/2), fundamental frequency and dynamical elastic constants of Cu, Ag, Au, Ni, Pd, Pt, Rh and In The contribution of s-like electrons is calculated in the second-order perturbation theory for the model potential while that of d-like electrons is taken into account by introducing repulsive short range Born-Mayer like term. The theoretical results are compared with experimental findings wherever possible. A good agreement between theoretical investigations and experimental findings has confirmed our formulation. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 45]
机译：提出了一个基于有效核心半径但不包含参数的模型伪势，以研究状态方程，结合能，原子间相互作用，声子弥散曲线（在q和r空间分析中），声子态密度，模Gruneisen参数，最大频率omega（max），平均频率，（1/2）=（ / ）（1/2），基本频率

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