• Composition dependence in mechanical properties of zinc-blende compounds associated with the Cd$_x$Zn$_{1–x}$S$_y$Te$_{1–y}$ system: a density functional study

• # Fulltext

https://www.ias.ac.in/article/fulltext/boms/044/0097

• # Keywords

Cd$_x$Zn$_{1–x}$S$_y$Te$_{1–y}$ alloys; density functional study; PBE–GGA functional; mechanical features; sulphur and cadmium composition dependence.

• # Abstract

Mechanical characteristics of zinc-blende Cd$_x$Zn$_{1–x}$S$_y$Te$_{1–y}$ alloys and their cationic (Cd) and anionic ($S$) composition dependence (0.0 $\leq$ x, y $\leq$ 1.0) have been computed with density functional theory. Elastic stiffness constants and hardness of specimens increase nonlinearly with enhancement in sulphur concentration at any cadmium concentration, whereas each of them has been decreased with increase in cadmium concentration at each fixed sulphur concentration. Each compound is mechanically and dynamically stable, elastically anisotropic, ductile, fairly compressible and plastic in nature. Again, leading role of covalent over ionic and bending over stretching in chemical bonds, central nature of interatomic forces are calculated in case of each specimen. Computed Debye temperature predicts that ZnS is the hardest and CdTe is the softest compared to the other specimens. Calculations of Gruneisen parameters predict that interatomic interactions in each compound show anharmonicity. Thermal conductivity and melting temperature of each compound have also been calculated.

• # Bulletin of Materials Science

Volume 44, 2021
All articles
Continuous Article Publishing mode

• # Dr Shanti Swarup Bhatnagar for Science and Technology

Posted on October 12, 2020

Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020