Transactions of Nonferrous Metals Society of China The Chinese Journal of Nonferrous Metals

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中国有色金属学报(英文版)

Transactions of Nonferrous Metals Society of China

Vol. 22    No. 1    January 2012

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First-principles study of TiC(110) surface
WANG Li1, FANG Li-hong2, GONG Jian-hong1

1. School of Mechanical and Electronic Engineering, Shandong University at Weihai, Weihai 264209, China;
2. Key Laboratory for Liquid-Solid Structural Evolution & Processing of Materials, Ministry of Education,
Shandong University, Ji’nan 250061, China

Abstract:The structural and electronic properties of TiC(110) surfaces are calculated using the first-principles total-energy plane-wave pseudopotential method based on density functional theory. The calculated results of structural relaxation and surface energy for TiC(110) slab indicate that slab with 7 layers shows bulk-like characteristic interiors, and the changes of slab occur on the outmost three layers, which shows that the relaxation only influences the top three layers. Meanwhile, the strong Ti—C covalent bonding can be found in the distribution of charge density on the (100) plane. The interlayer Ti—C chemical bonds are reinforced and the outermost interlayer distance is reduced as a result of the charge depletion in the vacuum and the charge accumulations in the interlayer region between the first and second layers. The surface energy of TiC(110) is calculated to be 3.53 J/m2.

 

Key words: first-principles; TiC(110) surface; charge distribution; structural relaxation

ISSN 1004-0609
CN 43-1238/TG
CODEN: ZYJXFK

ISSN 1003-6326
CN 43-1239/TG
CODEN: TNMCEW

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