Structural, elastic and electronic properties of transition metal carbides TMC (TM = Ti, Zr, Hf and Ta) from first-principles calculations

被引：102

作者：

Li, Hui ^{[1
]}

Zhang, Litong ^{[1
]}

Zeng, Qingfeng ^{[1
]}

Guan, Kang ^{[1
]}

Li, Kaiyuan ^{[1
]}

Ren, Haitao ^{[1
]}

Liu, Shanhua ^{[1
]}

Cheng, Laifei ^{[1
]}

机构：

[1] NW Polytech Univ, Natl Key Lab Thermostruct Composite Mat, Xian 710072, Shaanxi, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2011年 / 151卷 / 08期

关键词：

Transition metal carbides; Elastic properties; Electronic properties; First-principles; GENERALIZED GRADIENT APPROXIMATION; ZIRCONIUM; CERAMICS; EXCHANGE; HARDNESS; CRYSTAL; SYSTEMS; CASTEP; PHONON; STATE;

D O I：

10.1016/j.ssc.2011.02.005

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural, elastic and electronic properties of TiC, ZrC, HfC and TaC have been investigated by first-principles calculations using the plane-wave pseudopotential method. Different exchange-correlation functionals regarding the local density approximation and the PBE, RPBE and PW91 forms of generalized gradient approximation are taken into account. The NaCl-type cubic structures of TMC (TM = Ti, Zr, Hf and Ta) are optimized and confirmed to be mechanically stable. The elastic properties such as the elastic constants, bulk modulus, shear modulus, Young's modulus and Poisson's ratio of TMC are investigated, and the performances of LDA and GGA are discussed. The electronic density of state, electron charge density and Mulliken population analysis have been explored to discuss the electronic properties and bonding behaviors of TMC. The present calculation results compare satisfactorily with the experimental data and previous theoretical calculations. (C) 2011 Elsevier Ltd. All rights reserved.

引用

页码：602 / 606

页数：5

共 38 条

[1] Ab initio calculation of phonons for bulk TiC and TiC(001)(1X1) [J].

Bagci, S. ;

Kamis, T. ;

Tutuncu, H. M. ;

Srivastava, G. P. .

PHYSICAL REVIEW B, 2009, 80 (03)

[2] ELASTIC PROPERTIES OF ZIRCONIUM CARBIDE [J].

BROWN, HL ;

KEMPTER, CP .

PHYSICA STATUS SOLIDI, 1966, 18 (01) :K21-&

[3] ELASTIC PROPERTIES OF SOME POLYCRYSTALLINE TRANSITION-METAL MONOCARBIDES [J].

BROWN, HL ;

ARMSTRONG, PE ;

KEMPTER, CP .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (02) :547-+

[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] First principles methods using CASTEP [J].

Clark, SJ ;

Segall, MD ;

Pickard, CJ ;

Hasnip, PJ ;

Probert, MJ ;

Refson, K ;

Payne, MC .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6) :567-570

[6] Study of electronic structure and elastic properties of transition metal and actinide carbides [J].

Das, T ;

Deb, S ;

Mookerjee, A .

PHYSICA B-CONDENSED MATTER, 2005, 367 (1-4) :6-18

[7] Structural and elastic properties of ZrC under high pressure [J].

Fu, Hongzhi ;

Peng, Weimin ;

Gao, Tao .

MATERIALS CHEMISTRY AND PHYSICS, 2009, 115 (2-3) :789-794

[8] ELASTIC CONSTANTS OF TIC AND TIB2 [J].

GILMAN, JJ ;

ROBERTS, BW .

JOURNAL OF APPLIED PHYSICS, 1961, 32 (07) :1405-&

[9] Calculation of the lattice constant of solids with semilocal functionals [J].

Haas, Philipp ;

Tran, Fabien ;

Blaha, Peter .

PHYSICAL REVIEW B, 2009, 79 (08)

[10] Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals [J].

Hammer, B ;

Hansen, LB ;

Norskov, JK .

PHYSICAL REVIEW B, 1999, 59 (11) :7413-7421

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