Insight into Point Defects and Complex Defects in β-Mo₂C and Carbide Evolution from First Principles.

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 during the optimization process is analysed in detail to establish the main characteristics of changes and the relevant electronic properties. The data for different types of intrinsic defects and combined defects complexes was developed and key results is analysed. The result

SUBMITTER: Guo J 

PROVIDER: S-EPMC9267726 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature