Structural and elastic properties of cubic and hexagonal TiN and AlN from first-principles calculations

被引：147
作者：
Wang, A. J. [1 ]
Shang, S. L. [2 ]
Du, Y. [1 ]
Kong, Y. [1 ]
Zhang, L. J. [1 ,3 ]
Chen, L. [1 ]
Zhao, D. D. [1 ]
Liu, Z. K. [2 ]
机构：
[1] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China
[2] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA
[3] Ruhr Univ Bochum, ICAMS, D-44801 Bochum, Germany
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2010年 / 48卷 / 03期
基金：
中国国家自然科学基金;
关键词：
Titanium nitrogen and aluminides nitrogen; Ab initio calculations; Mechanical properties; GENERALIZED GRADIENT APPROXIMATION; MOLECULAR-DYNAMICS SIMULATION; DENSITY-FUNCTIONAL THEORY; III-V NITRIDES; AB-INITIO; THERMODYNAMIC PROPERTIES; ELECTRONIC-PROPERTIES; ALUMINUM NITRIDE; 1ST PRINCIPLES; HIGH-PRESSURE;
D O I：
10.1016/j.commatsci.2010.03.014
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The structural and elastic properties of TlN and AlN in both rock salt (cubic) and wurtzite (hexagonal) structures have been studied by first-principles calculations within the generalized gradient approximation. An efficient strain-stress method is employed to calculate the single crystal elastic stiffness constants. In addition, the elastic properties of polycrystalline aggregates including bulk modulus (B), shear modulus (G), Poisson's ratio, and anisotropy ratio are also determined and compared with the experimental and theoretical results available in the literature. It is found that the structure transition from rock salt to wurtzite occurs at 13.3 GPa for AlN and -21.0 GPa for TiN at 0 K. The predicted elastic stiffness constants decrease with increasing volume except for the c(44) of the wurtzite structure. Based on the calculated B/G ratios, we predict the ductile behavior for wurtzite TiN and the brittle nature for the others, i.e. rock salt TiN, rock salt AlN, and wurtzite AlN. We also find that rock salt TiN and wurtzite AlN are isotropic, while wurtzite TiN and rock salt AlN are anisotropic. (C) 2010 Elsevier By. All rights reserved.
引用
收藏
页码：705 / 709
页数：5
相关论文
共 56 条
[1]   IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].
BLOCHL, PE ;
JEPSEN, O ;
ANDERSEN, OK .
PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233
[2]   Interfacial fracture toughness of transition metal nitrides [J].
Chen, Kuiying ;
Bielawski, Mariusz .
SURFACE & COATINGS TECHNOLOGY, 2008, 203 (5-7) :598-601
[3]   Structural, elastic and electronic properties of AIN:: A first principles study [J].
Ciftci, Y. O. ;
Colakoglu, K. ;
Deligoz, E. .
PHYSICA STATUS SOLIDI C - CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 4, NO 2, 2007, 4 (02) :234-+
[4]  
Frantsevich I. N., 1983, NAUKOVA DUMKA
[5]   Effect of alloying elements on the elastic properties of Mg from first-principles calculations [J].
Ganeshan, S. ;
Shang, S. L. ;
Wang, Y. ;
Liu, Z. -K. .
ACTA MATERIALIA, 2009, 57 (13) :3876-3884
[6]   Elastic constants of binary Mg compounds from first-principles calculations [J].
Ganeshan, S. ;
Shang, S. L. ;
Zhang, H. ;
Wang, Y. ;
Mantina, M. ;
Liu, Z. K. .
INTERMETALLICS, 2009, 17 (05) :313-318
[7]   Prediction of structural and thermodynamic properties of zinc-blende AlN: molecular dynamics simulation [J].
Goumri-Said, S ;
Kanoun, MB ;
Merad, AE ;
Merad, G ;
Aourag, H .
CHEMICAL PHYSICS, 2004, 302 (1-3) :135-141
[8]   Pressure-dependent stability of cubic and wurtzite phases within the TiN-AlN and CrN-AlN systems [J].
Holec, David ;
Rovere, Florian ;
Mayrhofer, Paul H. ;
Barna, Peter B. .
SCRIPTA MATERIALIA, 2010, 62 (06) :349-352
[9]   An ab initio study of structural properties and single vacancy defects in Wurtzite AlN [J].
Hung, A ;
Russo, SP ;
McCulloch, DG ;
Prawer, S .
JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (10) :4890-4896
[10]   Zinc-blende AIN and GaN under pressure: structural, electronic, elastic and piezoelectric properties [J].
Kanoun, MB ;
Goumri-Said, S ;
Merad, AE ;
Merad, G ;
Cibert, J ;
Aourag, H .
SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 2004, 19 (11) :1220-1231
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