Bonding properties and bulk modulus of M4AlC3 (M = V, Nb, and Ta) studied by first-principles calculations

被引：15

作者：

Du, Y. L. ^{[1
,2
]}

Sun, Z. M. ^{[1
]}

Hashimoto, H. ^{[1
]}

Tian, W. B. ^{[1
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, Mat Res Inst Sustainable Dev, Nagoya, Aichi 4638560, Japan

[2] Nanjing Univ Sci & Technol, Dept Mat Sci & Engn, Nanjing 210094, Peoples R China

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2009年 / 246卷 / 05期

关键词：

ELECTRONIC-STRUCTURE; AB-INITIO; MECHANICAL-PROPERTIES; ELASTIC PROPERTIES; SINGLE-CRYSTAL; TA4ALC3; POLYMORPHISM; CR; STABILITY; CARBIDES;

D O I：

10.1002/pssb.200844449

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have investigated the bonding properties and bulk modulus of M4AlC3 (M = V, Nb, and Ta) by first-principles calculations. The calculated cohesive energy indicates the enhancement of bond strength of M4AlC3 as V is replaced by Nb and subsequently by Ta. This conclusion was further confinned by the analysis of density of states of M4AlC3. The bulk modulus of M4AlC3 is found to be proportional to its corresponding binary compound MC. The hardness of M4AlC3 was discussed based on the relationship between the bulk modulus and hardness. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：1039 / 1043

页数：5

共 36 条

[1] FP-LAPW investigations of electronic structure and bonding mechanism of NbC and NbN compounds [J].

Amriou, T ;

Bouhafs, B ;

Aourag, H ;

Khelifa, B ;

Bresson, S ;

Mathieu, C .

PHYSICA B-CONDENSED MATTER, 2003, 325 (1-4) :46-56

[2] The MN+1AXN phases:: A new class of solids;: Thermodynamically stable nanolaminates [J].

Barsoum, MW .

PROGRESS IN SOLID STATE CHEMISTRY, 2000, 28 (1-4) :201-281

[3] Fabrication and electrical and thermal properties of Ti2InC, Hf2InC and (Ti,Hf)2InC [J].

Barsoum, MW ;

Golczewski, J ;

Seifert, HJ ;

Aldinger, F .

JOURNAL OF ALLOYS AND COMPOUNDS, 2002, 340 (1-2) :173-179

[4] 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

[5]

BLAHA P, 2007, WIEN2K AUGMENTED PLA, P80404

[6] Elastic properties of Ta4AlC3 studied by first-principles calculations [J].

Du, Y. L. ;

Sun, Z. M. ;

Hashimoto, H. ;

Tian, W. B. .

SOLID STATE COMMUNICATIONS, 2008, 147 (7-8) :246-249

[7] First-principles study of polymorphism in Ta4AlC3 [J].

Du, Y. L. ;

Sun, Z. M. ;

Hashimoto, H. ;

Tian, W. B. .

SOLID STATE COMMUNICATIONS, 2008, 145 (9-10) :461-464

[8] Ta4AlC3:: Phase determination, polymorphism and deformation [J].

Eklund, P. ;

Palmquist, J.-P. ;

Hoewing, J. ;

Trinh, D. H. ;

El-Raghy, T. ;

Hoegberg, H. ;

Hultman, L. .

ACTA MATERIALIA, 2007, 55 (14) :4723-4729

[9] V2AlC, V4AlC3-x (x ≈ 0.31), and V12Al3C8:: Synthesis, crystal growth, structure, and superstructure [J].

Etzkorn, Johannes ;

Ade, Martin ;

Hillebrecht, Harald .

INORGANIC CHEMISTRY, 2007, 46 (18) :7646-7653

[10] Ta3AlC2 and Ta4AlC3 -: Single-crystal investigations of two new ternary carbides of tantalum synthesized by the molten metal technique [J].

Etzkorn, Johannes ;

Ade, Martin ;

Hillebrecht, Harald .

INORGANIC CHEMISTRY, 2007, 46 (04) :1410-1418

← 1 2 3 4 →