Ab initio molecular dynamics simulation of pressure-induced phase transition in MgS
- Authors: Begeç E.1, Eker S.2, Bozdemir S.1
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Affiliations:
- University of Cukurova, Department of Physics
- University of Ahi Evran, Department of Physics
- Issue: Vol 91, No 8 (2017)
- Pages: 1408-1413
- Section: Chemical Thermodynamics and Thermochemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/169646
- DOI: https://doi.org/10.1134/S003602441708009X
- ID: 169646
Cite item
Abstract
Pressure-induced phase transition in MgS is studied using a constant pressure ab initio molecular dynamics method, and a solid evidence of existence of its high-pressure phase is provided. As predicted by total energy calculations, MgS undergoes a structural phase transformation from the rocksalt structure to a CsCl-type structure under hydrostatic pressure. The transformation mechanism is characterized, and two intermediate phases having P4/nmm and P21/m symmetries for the rocksalt-to-CsCl-type phase transformation of MgS are proposed, which is different from the previously proposed mechanisms. We also study this phase transition using the total energy calculations. Our predicted transition parameters and bulk properties are in good agreement with the earlier first principle simulations.
About the authors
Ebru Begeç
University of Cukurova, Department of Physics
Email: seker@ahievran.edu.tr
Turkey, Adana, 01330
Sıtkı Eker
University of Ahi Evran, Department of Physics
Author for correspondence.
Email: seker@ahievran.edu.tr
Turkey, Kırşehir, 40100
Süleyman Bozdemir
University of Cukurova, Department of Physics
Email: seker@ahievran.edu.tr
Turkey, Adana, 01330