Vacancies, interstitials and their complexes in titanium carbide

被引:73
作者
Tsetseris, L. [1 ,2 ]
Pantelides, S. T. [2 ,3 ]
机构
[1] Aristotle Univ Thessaloniki, Dept Phys, GR-54124 Thessaloniki, Greece
[2] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA
[3] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA
关键词
thermally activated processes; thin film coatings; bulk diffusion; density functional theory; superhard materials;
D O I
10.1016/j.actamat.2008.02.020
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Titanium carbide is a prototype transition-metal compound and is used in various applications due to its exceptional hardness and stability. Here we use first-principles calculations to elucidate the properties and interactions of TiC point defects and their role on the thermal stability of TiC films. We find that the stability of defects and defect complexes depends strongly on structural details. We also show via calculations of diffusion barriers that, while carbon interstitials are relatively mobile species, the migration of carbon vacancies is suppressed unless the sample is heated to extremely high temperatures. We close with a discussion on defect-related effects and a comparison with similar physical traits in transition-metal nitrides. (c) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码:2864 / 2871
页数:8
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