First principle calculations of elastic and thermal properties of zinc-blende specimens within Hg x Zn 1– x S, Hg x Zn 1− x Se and Hg x Zn 1− x Te ternary systems are executed. Elastic stiffness constants decrease non-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. Hardness of specimens in each system reduces with enhancement in Hg-composition. Mixed kind of bonding with dominancy of covalent over ionic in most cases, bond bending over stretching and central type of interatomic bonding forces are calculated. 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 enhancing Hg-concentration.

中文翻译：

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立方汞锌硫族三元合金弹性和热性能的密度泛函研究

闪锌矿样品在 Hg x Zn 1- x S、Hg x Zn 1- x Se 和 Hg x Zn 1- x 三元系统中的弹性和热性能的第一原理计算被执行。弹性刚度常数随着每个系统中汞浓度的增加而非线性降低。每个立方体样品在机械和动态上都是稳定的、弹性各向异性的、可压缩以抵抗弹性变形、具有延展性和相当可塑性。每个系统中试样的硬度随着 Hg 成分的增加而降低。计算在大多数情况下共价键优于离子键的混合键、键弯曲拉伸和原子间键合力的中心类型。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降低，