OsB2 and RuB2, ultra-incompressible, hard materials:: First-principles electronic structure calculations

被引：93

作者：

Chiodo, S. ^{[1
]}

Gotsis, H. J. ^{[1
]}

Russo, N. ^{[1
]}

Sicilia, E. ^{[1
]}

机构：

[1] Univ Calabria, Dipartimento Chim, I-87030 Arcavacata Di Rende, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 425卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2006.05.055

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：

Recently it has been reported that osmium diboride has an unusually large bulk modulus combined with high hardness, and consequently is a most interesting candidate as an ultra-incompressible and hard material. The electronic and structural properties of the transition metal diborides OsB2 and RuB2 have been calculated within the local density approximation (LDA). It is shown that the high hardness is the result of covalent bonding between transition metal d states and boron p states in the orthorhombic structure. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：311 / 314

页数：4

共 18 条

[1] CRYSTAL STRUCTURE OF RUB2, OSB2 AND IRB1.35 AND SOME GENERAL COMMENTS ON CRYSTAL CHEMISTRY OF BORIDES IN COMPOSITION RANGE MEB-MEB3 [J].

ARONSSON, B .

ACTA CHEMICA SCANDINAVICA, 1963, 17 (07) :2036-&

[2] FINITE STRAIN ISOTHERM AND VELOCITIES FOR SINGLE-CRYSTAL AND POLYCRYSTALLINE NACL AT HIGH-PRESSURES AND 300-DEGREE-K [J].

BIRCH, F .

JOURNAL OF GEOPHYSICAL RESEARCH, 1978, 83 (NB3) :1257-1268

[3]

Brazhkin VV, 2002, PHILOS MAG A, V82, P231, DOI 10.1080/0141861011006774-3

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

CEPERLEY, DM ;

ALDER, BJ .

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

[5] Osmium diboride, an ultra-incompressible, hard material [J].

Cumberland, RW ;

Weinberger, MB ;

Gilman, JJ ;

Clark, SM ;

Tolbert, SH ;

Kaner, RB .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (20) :7264-7265

[6] Synthesis and design of superhard materials [J].

Haines, J ;

Léger, JM ;

Bocquillon, G .

ANNUAL REVIEW OF MATERIALS RESEARCH, 2001, 31 :1-23

[7] SIMPLIFIED METHOD FOR CALCULATING THE ENERGY OF WEAKLY INTERACTING FRAGMENTS [J].

HARRIS, J .

PHYSICAL REVIEW B, 1985, 31 (04) :1770-1779

[8] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

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

KRESSE, G ;

HAFNER, J .

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

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

Kresse, G ;

Joubert, D .

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

← 1 2 →