Ab initio study of phase stability, lattice dynamics and thermodynamic properties of magnesium chalcogenides
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- 作者：Showkat H. Mira ; Prakash C. Jhab ; prakash.jha@cug.ac.in" class="auth_mail" title="E-mail the corresponding author ; Shweta Dabhic ; d ; Prafulla K. Jhad
- 关键词：Chalcogenides ; Phase transitions ; Phonons ; Thermodynamic properties
- 刊名：Materials Chemistry & Physics
- 出版年：2016
- 出版时间：1 June 2016
- 年：2016
- 卷：175
- 期：Complete
- 页码：54-61
- 全文大小：1088 K
文摘
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Van der walls dispersive forces are found useful in predicting the structural and mechanical properties of ionic solids.
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Very minute energy differences between B3 and B4 phases of magnesium chalcogenides were observed.
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The three considered phases (B1, B3 and B4) of magnesium chalcogenides are found dynamically stable at ambient conditions.
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Heat capacity and entropy are found to decrease with decrease in anion mass.