Ab initio study of Os0.5W0.5B2, Re0.5W0.5B2, and Os0.5Re0.5B2 with high shear modulus

被引：17

作者：

Du, Xiang Po ^{[1
]}

Wang, Yuan Xu ^{[1
]}

机构：

[1] Henan Univ, Inst Computat Mat Sci, Sch Phys & Elect, Kaifeng 475004, Peoples R China

来源：

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS | 2009年 / 3卷 / 04期

关键词：

SUPERHARD RHENIUM DIBORIDE; BORIDES;

D O I：

10.1002/pssr.200903022

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

By using first-principles calculations, the authors investigate the structural, mechanical, and electronic properties of experimentally synthesized Os0.5W0.5B2. The calculated structure parameters and elastic properties are in good agreement with the experimental results. In addition, two new 5d transition-metal diborides (Re0.5W0.5B2 and Os0.5Re0.5B2) are predicted to have promising large shear moduli. The latter mainly come from the non-uniform distribution of valence charge density, which raises the value of the shear moduli. We discuss potentially high hardness in these materials. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：106 / 108

页数：3

共 14 条

[1] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[2] Synthesis of ultra-incompressible superhard rhenium diboride at ambient pressure [J].

Chung, Hsiu-Ying ;

Weinberger, Michelle B. ;

Levine, Jonathan B. ;

Kavner, Abby ;

Yang, Jenn-Ming ;

Tolbert, Sarah H. ;

Kaner, Richard B. .

SCIENCE, 2007, 316 (5823) :436-439

[3] Correlation between hardness and elastic moduli of the ultraincompressible transition metal diborides RuB2, OsB2, and ReB2 [J].

Chung, Hsiu-Ying ;

Weinberger, Michelle B. ;

Yang, Jenn-Ming ;

Tolbert, Sarah H. ;

Kaner, Richard B. .

APPLIED PHYSICS LETTERS, 2008, 92 (26)

[4]

EISENMANN B, 1988, LANDOLTBORNSTEIN

[5] Theoretical model of intrinsic hardness [J].

Gao, FM .

PHYSICAL REVIEW B, 2006, 73 (13)

[6] Transition Metal Borides: Superhard versus Ultra-incompressihle [J].

Gu, Qinfen ;

Krauss, Guenter ;

Steurer, Walter .

ADVANCED MATERIALS, 2008, 20 (19) :3620-+

[7] THE ELASTIC BEHAVIOUR OF A CRYSTALLINE AGGREGATE [J].

HILL, R .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1952, 65 (389) :349-355

[8] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1993, 47 (01) :558-561

[9] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[10] Preparation and Properties of Metallic, Superhard Rhenium Diboride Crystals [J].

Levine, Jonathan B. ;

Nguyen, Sandy L. ;

Rasool, Haider I. ;

Wright, Jeffrey A. ;

Brown, Stuart E. ;

Kaner, Richard B. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (50) :16953-16958

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