Abstract
Density functional calculations are carried out on elastic and thermal properties of zinc-blende specimens within HgxCd1−xS, HgxCd1−xSe and HgxCd1−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.
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