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Ab Initio Molecular Dynamics Simulation of Pressure-Induced Phase Transition in MgS
Begec, Ebru; Eker, Sitki; Bozdemir, Suleyman (MAIK NAUKA/INTERPERIODICA/SPRINGER, 2017)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 ...