Elastic anisotropy of OsB2 and RuB2 from first-principles study

被引：82

作者：

Hao, Xianfeng ^{[1
,3
]}

Xu, Yuanhui ^{[2
]}

Wu, Zhijian ^{[1
]}

Zhou, Defeng ^{[2
]}

Liu, Xiaojuan ^{[1
]}

Meng, Jian ^{[1
]}

机构：

[1] Chinese Acad Sci, Changchun Inst Appl Chem, Key Lab Rare Earth Chem & Phys, Changchun 130022, Peoples R China

[2] Changchun Univ Technol, Sch Biol Engn, Changchun 130012, Peoples R China

[3] Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2008年 / 453卷 / 1-2期

基金：

中国国家自然科学基金;

关键词：

OsB2 and RuB2; density functional theory; elastic constants; anisotropy;

D O I：

10.1016/j.jallcom.2006.11.153

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The elastic anisotropy of the potential low compressible and hard materials OsB2 and RuB2 were studied by first-principles investigation within density functional theory. The structure, elastic constants, bulk modulus, shear modulus, Poisson's ratio and Debye temperature have been calculated within both local density approximation (LDA) and generalized gradient approximation (GGA). The results indicated that the calculated bulk modulus and shear modulus were in good agreement with the experimental and previous theoretical studies. The calculated elastic constants anisotropic factors and directional bulk modulus showed that OsB2 and RuB2 possess high elastic anisotropic. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：413 / 417

页数：5

共 21 条

[11]

HOU ZF, CONDMAT060121L

[12] Materials science - Designing superhard materials [J].

Kaner, RB ;

Gilman, JJ ;

Tolbert, SH .

SCIENCE, 2005, 308 (5726) :1268-1269

[13] Elasticity of hexagonal BeO [J].

Milman, V ;

Warren, MC .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2001, 13 (02) :241-251

[14]

MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI [10.1103/PhysRevB.13.5188, 10.1103/PhysRevB.16.1746]

[15] ACCURATE AND SIMPLE ANALYTIC REPRESENTATION OF THE ELECTRON-GAS CORRELATION-ENERGY [J].

PERDEW, JP ;

WANG, Y .

PHYSICAL REVIEW B, 1992, 45 (23) :13244-13249

[16]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[17] Relaxation of crystals with the quasi-Newton method [J].

Pfrommer, BG ;

Cote, M ;

Louie, SG ;

Cohen, ML .

JOURNAL OF COMPUTATIONAL PHYSICS, 1997, 131 (01) :233-240

[18] Density functional theory for calculation of elastic properties of orthorhombic crystals:: Application to TiSi2 [J].

Ravindran, P ;

Fast, L ;

Korzhavyi, PA ;

Johansson, B ;

Wills, J ;

Eriksson, O .

JOURNAL OF APPLIED PHYSICS, 1998, 84 (09) :4891-4904

[19] NEW ORTHORHOMBIC PHASE IN RU-B AND OS-B SYSTEMS [J].

ROOF, RB ;

KEMPTER, CP .

JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (07) :1473-&

[20] Synthesis of superhard cubic BC2N [J].

Solozhenko, VL ;

Andrault, D ;

Fiquet, G ;

Mezouar, M ;

Rubie, DC .

APPLIED PHYSICS LETTERS, 2001, 78 (10) :1385-1387

← 1 2 3 →