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Crystals 2017, 7(6), 161; doi:10.3390/cryst7060161

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Department of Physics, Hitit University, 19030 Corum, Turkey
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Academic Editor: Matthias Weil
Received: 18 April 2017 / Revised: 23 May 2017 / Accepted: 31 May 2017 / Published: 4 June 2017
(This article belongs to the Special Issue Crystal Chemistry of Zinc, Cadmium and Mercury)
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Abstract

We report for the first time the application of a mixed-type interatomic potential to determine the high-pressure elastic, mechanical, and phonon properties of wurtzite zinc sulfide (WZ-ZnS) with geometry optimization calculations under pressures up to 12 GPa. Pressure dependency of typical elastic constants, bulk, shear, and Young moduli, both longitudinal and shear wave elastic wave velocities, stability, as well as phonon dispersions and corresponding phonon density of states of WZ-ZnS were surveyed. Our results for the ground state elastic and mechanical quantities of WZ-ZnS are about experiments and better than those of some published theoretical data. Obtained phonon-related results are also satisfactory when compared with experiments and other theoretical findings. View Full-Text
Keywords: ZnS; wurtzite; elastic; mechanical; phonon ZnS; wurtzite; elastic; mechanical; phonon
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Güler, M.; Güler, E. Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure. Crystals 2017, 7, 161.

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