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Density Functional Calculations of Elastic and Thermal Properties of Zinc-Blende Mercury–Cadmium-Chalcogenide Ternary Alloys

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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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Acknowledgement

Mr. Manish Debbarma is very much grateful to CSIR, Govt. of India for granting him CSIR Junior Research Fellowship (NET). The authors are also grateful to UGC, Govt. of India for financial support to carry out this research work through financial assistance under UGC–SAP program 2016 [Ref. No. F.530/23/DRS-I/2018 (SAP-I)].

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  1. Department of Physics, Tripura University, Suryamaninagar, Tripura, 799022, India

    Manish Debbarma, Subhendu Das, Bimal Debnath, Debankita Ghosh, Sayantika Chanda, Rahul Bhattacharjee & Surya Chattopadhyaya

  2. Department of Physics, D. D. M. College, Khowai, Tripura, 799202, India

    Subhendu Das

  3. Department of Physics, Women’s College, Agartala, Tripura, 799001, India

    Rahul Bhattacharjee

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  1. Manish Debbarma
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Debbarma, M., Das, S., Debnath, B. et al. Density Functional Calculations of Elastic and Thermal Properties of Zinc-Blende Mercury–Cadmium-Chalcogenide Ternary Alloys. Met. Mater. Int. 27, 3823–3838 (2021). https://doi.org/10.1007/s12540-020-00778-7

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