A Theoretical Investigation of the Effect of Pressure on the Structural, Elastic and Mechanical Properties of ZnS Crystals
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Tarih
2015
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer New York LLC
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Structural, elastic, and mechanical properties of blende-type zinc sulfide (bt-ZnS) were investigated under pressures up to 20 GPa. Unlike previous theoretical calculations, an existing mixed-type interatomic potential was applied with geometry optimization calculations. B3 ? B1 phase transition pressure was obtained as 17 GPa under zero pressure and temperature. Pressure dependence of typical cubic elastic constants, bulk, shear and Young moduli, elastic wave velocities, Kleinman parameter, static and high-frequency dielectric constants of bt-ZnS were also obtained. Overall, our results for the considered parameters of bt-ZnS are in good agreement with experiments and better than those of several available theoretical data. © 2015, Sociedade Brasileira de Física.
Açıklama
Anahtar Kelimeler
Elastic Constants, GULP, Mechanical Properties, Shell Model, ZnS
Kaynak
Brazilian Journal of Physics
WoS Q Değeri
N/A
Scopus Q Değeri
Q3
Cilt
45
Sayı
3
Künye
Güler, E., & Güler, M. (2015). A theoretical investigation of the effect of pressure on the structural, elastic and mechanical properties of ZnS crystals. Brazilian Journal of Physics, 45(3), 296-301.
