Structural, electronic and magnetic properties of η carbides (Fe3W3C, Fe6W6C, Co3W3C and Co6W6C) from first principles calculations

被引：116

作者：

Suetin, D. V. ^{[1
]}

Shein, I. R. ^{[1
]}

Ivanovskii, A. L. ^{[1
]}

机构：

[1] Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620041, Russia

来源：

PHYSICA B-CONDENSED MATTER | 2009年 / 404卷 / 20期

关键词：

eta carbides M3W3C; M6W6C; (M; Fe; Co); Electronic; Cohesive; Structural; Magnetic properties; FLAPW-GGA calculations; W-C SYSTEM; TUNGSTEN CARBIDE; 1ST-PRINCIPLES CALCULATIONS; MECHANICAL ACTIVATION; MELT INFILTRATION; CARBON VACANCIES; CERMET COATINGS; BAND-STRUCTURE; HEXAGONAL WC; MICROSTRUCTURE;

D O I：

10.1016/j.physb.2009.05.051

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

First-principles FLAPW-GGA calculations have been performed with the purpose to determine the peculiarities of the structural, electronic, magnetic properties and stability for a family of related eta carbides M3W3C and M6W6C (where M = Fe and Co). The geometries of all phases were optimized and their structural parameters, theoretical density, cohesive and formation energies, total and partial densities of states, atomic magnetic moments have been obtained and analyzed in comparison with available theoretical and experimental data. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：3544 / 3549

页数：6

共 47 条

[1]

Ambroza P, 2006, ARCH METALL MATER, V51, P489

[2] Processing and properties of Ti (C, N)-WC-based materials [J].

Bellosi, A ;

Medri, V ;

Monteverde, F .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2001, 84 (11) :2669-2676

[3]

Blaha P, 2001, CALCULATING CRYSTAL, V60

[4] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[5] Thermal expansion and compressibility of Co6W6C [J].

Dubrovinskaia, NA ;

Dubrovinsky, LS ;

Saxena, SK ;

Selleby, M ;

Sundman, B .

JOURNAL OF ALLOYS AND COMPOUNDS, 1999, 285 (1-2) :242-245

[6] Materials science - The hardest known oxide [J].

Dubrovinsky, LS ;

Dubrovinskaia, NA ;

Swamy, V ;

Muscat, J ;

Harrison, NM ;

Ahuja, R ;

Holm, B ;

Johansson, B .

NATURE, 2001, 410 (6829) :653-654

[7] A kinetic model for cobalt gradient formation during liquid phase sintering of functionally graded WC-Co [J].

Eso, Oladapo O. ;

Fan, Peng ;

Fang, Zhigang Zak .

INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 2008, 26 (02) :91-97

[8]

Fu YQ, 2007, RARE METAL MAT ENG, V36, P731

[9]

Goldschmidt H.J., 1967, Interstitial Alloys

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

Haines, J ;

Léger, JM ;

Bocquillon, G .

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

← 1 2 3 4 5 →