Abstract:In this paper, first principles method was adopted to investigate the point defects, Vanadium-related defects and defect combinations (vacancy (V), substitutional (S) and/or interstitial (I)) in molybdenum β-Mo2C and explore the use of first principles calculation data in analysing the link between different carbides and the effects of doping elements. Supercell models with different defect types were established and optimized, and the formation energy data of defects was developed. The structure evolution dur… Show more
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