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

来源 :Journal of Wuhan University of Technology(Materials Science) | 被引量 : 0次 | 上传用户:young200909
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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. 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 include the constant volume heat capacity and constant pressure heat capacity are predicted.
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