First principles prediction of structural and mechanical properties of the nanolaminate compound M4AlN3 (M = V, Nb, and Ta)

被引：5

作者：

Li, Chenliang ^{[1
]}

Wang, Zhenqing ^{[1
]}

机构：

[1] Harin Engn Univ, Coll Aerosp & Civil Engn, Harbin 150001, Peoples R China

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2011年 / 248卷 / 07期

关键词：

density functional theory; phase stability; structure; M(N+1)AX(N) PHASES; ELASTIC STIFFNESS; BULK MODULUS; 1ST-PRINCIPLES; POLYMORPHISM;

D O I：

10.1002/pssb.201046555

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural and mechanical properties of some new nanolaminate compounds M4AlN3 (M = V, Nb, and Ta) have been investigated using the first-principles method. The results show that beta-Nb4AlN3 is formed more easily than others M4AlN3 compound, and beta-M4AlN3 are potential candidates for hard materials. The relationship between the mechanical properties and atomic number of the metal M is also discussed. The calculated Debye temperature theta(D) show that these compounds are hard with a large wave velocity and have high thermal conductivity. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：1639 / 1644

页数：6

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