First-principles study of Co21W18 with pressure effect: The structural, mechanical, electronic properties and Debye temperature

被引：7

作者：

Li, Pan ^{[1
]}

Huang, Long ^{[1
]}

Chen, Jinmao ^{[1
]}

Zhang, Jianxin ^{[2
]}

机构：

[1] Acad Mil Sci, Inst Syst Engn, 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

来源：

MATERIALS TODAY COMMUNICATIONS | 2022年 / 33卷

关键词：

Pressure; First-principles calculations; Electronic properties; Mechanical properties; GENERALIZED GRADIENT APPROXIMATION; DENSITY-FUNCTIONAL THEORY; THERMODYNAMIC PROPERTIES; LAVES PHASE; RE; STABILITY; DESIGN;

D O I：

10.1016/j.mtcomm.2022.104276

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A first-principles study on structural, mechanical, electronic properties and Debye temperature of Co21W18 have been presented based on density functional theory. The calculated formation enthalpy and elastic constants show that Co21W18 is thermodynamically stable and mechanically stable under high pressure, respectively. The calculated results of elastic constants and elastic modulus (B, G and E) reveal the potential application of Co21W18 compound in an extreme environment. The calculated density of states reveals the structural stability of Co21W18 under high pressure. The Debye temperature and sound velocities as a function of pressure are displayed.

引用

页数：5

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