First-principles study of structural, mechanical, electronic properties and Debye temperature of NbCo2 Laves phases under pressure

被引：6

作者：

Li, Pan ^{[1
]}

Chen, Jinmao ^{[1
]}

Huang, Long ^{[1
]}

Zhang, Jianxin ^{[2
,3
]}

机构：

[1] Syst Engn Inst, Acad Mil Sci, Peoples Liberat Army, Beijing 100071, Peoples R China

[2] Shandong Univ, Sch Mat Sci & Engn, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Peoples R China

[3] Shandong Univ, Sch Mat Sci & Engn, 17923 Jingshi Rd, Jinan 250061, Shandong, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2024年 / 676卷

关键词：

First-principles calculations; Electronic properties; Mechanical properties; Pressure; NbCo2 laves phase; GENERALIZED GRADIENT APPROXIMATION; DENSITY-FUNCTIONAL THEORY; CLOSE-PACKED PHASES; THERMODYNAMIC PROPERTIES; COBALT; MICROSTRUCTURE; PREDICTIONS; GENERATION; HARDNESS; RHENIUM;

D O I：

10.1016/j.physb.2024.415683

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural, mechanical, electronic properties and Debye temperature of NbCo2 Laves phases are investigated by density functional theory. The formation enthalpy and elastic constants of NbCo2 Laves phases show that they are thermodynamically and mechanically stable structures. The mechanical properties such as bulk modulus, shear modulus are evaluated by Voigt-Reuss-Hill approximation. The calculated value of B/G and Poisson's ratio nu of NbCo2 Laves phases reveal their ductility and plasticity properties. The anisotropic properties of sound velocities for NbCo2 Laves phases are studied. Debye temperature can be used to characterize the strength of covalent bonds. The density of states agree well with the formation enthalpy and the Debye temperature results.

引用

页数：7

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