Abstract

Density functional calculations are carried out on elastic and thermal properties of zinc-blende specimens within Hg_xCd_1−xS, Hg_xCd_1−xSe and Hg_xCd_1−xTe ternary systems. Elastic stiffness constants decrease almost linearly with increasing Hg-concentration in each system. Each cubic sample is mechanically and dynamically stable, elastically anisotropic, compressible against elastic deformation, ductile and fairly plastic. The hardness of specimens in each system reduces almost linearly with enhancement in Hg-composition. Mixed kind of bonding with dominancy of ionic bonding over covalent, central nature of interatomic forces and bond bending over stretching exist in all specimens. In each system, covalency, Debye temperature and frequency, Debye temperature for acoustic phonon, thermal conductivity and melting temperature of specimens decreases, while Philip ionicity and Gruneisen parameter increases with increasing Hg-concentration.

Graphic abstract

中文翻译：

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锌-混合汞-镉-硫族化物三元合金的弹性和热性能的密度泛函计算

摘要

对Hg _x Cd _{1− x} S，Hg _x Cd _{1− x} Se和Hg _x Cd _{1− x}范围内的混合锌样本的弹性和热性能进行密度泛函计算三元体系。弹性刚度常数随着每个系统中Hg浓度的增加几乎呈线性下降。每个立方样品都是机械和动态稳定的，弹性各向异性的，可压缩的，以抵抗弹性变形，韧性和相当可塑性。每个系统中试样的硬度随汞组成的增加而线性降低。所有样品中都存在混合键合，其中离子键占优势，原子间作用力的中心性质以及拉伸时键弯曲。在每个系统中，共价性，德拜温度和频率，声子的德拜温度，样品的热导率和熔化温度均降低，而菲利普离子性和格鲁内森参数随着汞浓度的增加而增加。

图形摘要