Theoretical investigations on phase stability, elastic constants and electronic structures of Ga₃Zr polymorphs under high pressure

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• 作者：WenQing Ma^a ; ^{mwq_xsyu@163.com} ; Jing Zhang^b ; ^c ; ^{winsoft21st@126.com}
• 关键词：Density functional theory (DFT) ; Zirconium trigallide (Ga3Zr) ; Phase stability ; Elastic constants ; High pressure
• 刊名：Journal of Alloys and Compounds
• 出版年：2017
• 出版时间：5 March 2017
• 年：2017
• 卷：696
• 期：Complete
• 页码：1010-1018
• 全文大小：2209 K
• 卷排序：696

文摘

High pressure stability of D022, L12-Ga3Zr are studied by using DFT calculations. Structural, energetic and thermodynamic properties are calculated under 0–60 GPa. D022-Ga3Zr will transform into L12-Ga3Zr when pressure is above 28.48–36.34 GPa. Dependence of elastic, mechanical properites and Debye temperature are investigated. Zr-4d and Ga-4p electron interaction is strengthened under high pressure.