Pressure effect on the structural, elastic and thermodynamic properties of the BeP2N4 compound: First-principles investigation

被引:2
|
作者
Beldjoudi, K. [1 ]
Sahraoui, F. Ali [1 ]
Bouhemadou, A. [2 ]
机构
[1] Univ Ferhat Abbas de Setif 1, Dept Phys, Lab Optoelect & Composants, Setif, Algeria
[2] Univ Ferhat Abbas Setif 1, Dept Phys, Lab Developing New Mat & Their Characterizat, Fac Sci, Setif 19000, Algeria
关键词
Phase transition; Structural properties; Pressure effect; Elastic properties; Thermodynamic properties; MECHANICAL-PROPERTIES; THERMAL-CONDUCTIVITY; COMPRESSIBILITY; TEMPERATURE; CRYSTALS; LIMIT;
D O I
10.1016/j.cocom.2019.e00408
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
Using the pseudopotential plane wave method based on density functional theory with the local density approximation functional, pressure dependence of the structural, elastic and thermodynamic properties of the BeP2N4 compound was investigated. Calculated lattice parameters, structural stability and phase transition pressure of both polymorphs of BeP2N4, namely phenakite and spinel phases, are in good agreement with available data. Pressure dependence of the single-crystal and polycrystalline elastic moduli and their related properties were calculated and discussed. Thermal conductivity minimums for both BeP2N4 polymorphs were estimated through Clarke's and Cahill's models. Elastic anisotropy was analyzed for both considered polymorphs. Pressure and temperature dependences of some macroscopic thermodynamic parameters were computed for both phases of the title compound. (C) 2019 Elsevier B.V. All rights reserved.
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页数:8
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