A first principles study of the stability and mobility of defects in titanium carbide

2013/03/12 by Mikael Råsander, Råsander, Mikael, Biplab Sanyal +5
Engineering · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Metallurgy and Material Forming #Titanium Alloys Microstructure and Properties #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.1303.2848

6 pages, 5 figures

arxiv created 2013/03/12 · openalex publication_date 2013/03/12 · arxiv updated 2013/03/13 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

We have performed density functional calculations of the formation energies of substitutional transition metal (TM) defects, C vacancies, and C interstitial defects in TiC. In addition we have evaluated the migration energy barriers for C atoms in the presence of TM impurities. We find that the solubility of TM impurities taken from the 3d TM series is low and only Sc and V impurities can be dissolved into TiC at equilibrium. In addition, we find that the migration energy barriers of C in TiC are greatly affected by the presence of TM impurities: The migration barriers are generally lower in the presence of impurities compared to pure TiC and show a clear dependence on the atomic size of the TM impurities. We propose that the mobility of C in TiC will be the highest in the presence of TM impurities from the middle of the 3d TM series.

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