Abstract

Elastic and thermal properties of zinc-blende \({\hbox {Mg}}_{x} {\hbox {Zn}}_{1\hbox {-}x} {\hbox {S}}_{y} {\hbox {Se}}_{1\hbox {-}y}\) quaternary alloys and their constituent binary/ternary compounds have been computed through first principles calculations. Elastic stiffness constants of specimens have been increased almost linearly with increasing sulfur composition at any fixed magnesium composition, while reverse trends have been observed with increasing magnesium composition at any fixed sulfur composition in each binary–ternary/ternary–quaternary system. Hardness of specimens has been increased almost linearly with increasing sulfur composition at any fixed magnesium composition, while it has been decreased with increasing magnesium composition at any fixed sulfur composition in each system. Mechanical stability, elastic anisotropy, compressibility, ductility and plasticity have been observed in each compound. Mixture of covalent and ionic bonding with prominent role of covalent nature, dominating role of bond bending over stretching and central nature of interatomic forces have been investigated in each compound. Interaction between the atoms in any compound has been observed to be anharmonic in nature via calculated Gruneisen parameter. Computed Debye temperature, Debye frequency, thermal conductivity and melting temperature of all the specimens have also been reported.

Graphic Abstract

中文翻译：

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$$ {\ hbox {Mg}} _ {x} {\ hbox {Zn}} _ {1 \ hbox {-} x} {\ hbox { S}} _ {y} {\ hbox {Se}} _ {1 \ hbox {-} y} $$ Mg x Zn 1-x S y Se 1-y四元体系：使用密度泛函FP-LAPW方案进行计算

摘要

闪锌合金的弹性和热性能\（{\ hbox {Mg}} _ {x} {\ hbox {Zn}} _ {1 \ hbox {-} x} {\ hbox {S}} _ {y} { \ hbox {Se}} _ {1 \ hbox {-} y} \）四元合金及其组成的二元/三元化合物已通过第一性原理计算得出。在每个二元-三元/三元-四元体系中，样品的弹性刚度常数随硫含量的增加几乎呈线性增加，而在任何固定硫含量的情况下，随着镁含量的增加，观察到相反的趋势。在每个系统中，在任何固定的镁含量下，试样的硬度都随硫含量的增加而线性增加，而在任何固定的硫含量下，硬度随镁含量的增加而降低。在每种化合物中均观察到机械稳定性，弹性各向异性，可压缩性，延展性和可塑性。在每种化合物中，已经研究了共价键和离子键的混合物，这些键具有共价性质的突出作用，键弯曲在拉伸过程中的支配作用和原子间力的中心性质。通过计算的Gruneisen参数，已观察到任何化合物中原子之间的相互作用本质上都是非谐的。还报告了所有样品的计算出的德拜温度，德拜频率，热导率和熔化温度。

图形摘要