Pressure Effect on Elastic and Lattice Dynamic Properties of Beryllium Selenide from First Principles
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2017年第2期
论文作者：罗雰 GUO Zhicheng CAI Lingcang
文章页码：378 - 381
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.
罗雰1，GUO Zhicheng1，CAI Lingcang2
1. Laboratory for Extreme Conditions Matter Properties,Southwest University of Science and Technology2. National Key Laboratory for Shock Wave and Detonation Physics Research,Institute of Fluid Physics,Chinese Academy of Engineering Physics
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.
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