Pressure Effect on Elastic and Lattice Dynamic Properties of Beryllium Selenide from First Principles

被引：0

作者：

罗雰 ^{[1
]}

GUO Zhicheng ^{[1
]}

CAI Lingcang ^{[2
]}

机构：

[1] Laboratory for Extreme Conditions Matter Properties,Southwest University of Science and Technology

[2] National Key Laboratory for Shock Wave and Detonation Physics Research,Institute of Fluid Physics,Chinese Academy of Engineering Physics

来源：

Journal of Wuhan University of Technology(Materials Science) | 2017年 / 32卷 / 02期

关键词：

lattice dynamic; elastic properties; density functional theory;

D O I：

暂无

中图分类号：

O614.21 [铍Be];

学科分类号：

070301 ; 081704 ;

摘要：

The lattice dynamic, elastic, and thermodynamic properties of Be Se were investigated with first principles calculations. The phase transition pressure from the zinc blende(B3) to the nickel arsenide(B8) structure of Be Se was determined. The elastic stability analysis suggests that the B3 structure Be Se is mechanically stable in the applied pressure range of 0-50 GPa. Our lattice dynamic calculations show that the B3 structure is lattice dynamically stable under high pressure. Within the quasiharmonic approximation, the thermodynamic properties including the constant volume heat capacity and constant pressure heat capacity are predicted.

引用

页码：378 / 381

页数：4

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