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Intrinsic defects, Mo-related defects, and complexes in transition-metal carbide VC: A first-principles study

Guo, J, Feng, Y, Tang, C and Ren, X (2020) Intrinsic defects, Mo-related defects, and complexes in transition-metal carbide VC: A first-principles study. Journal of the American Ceramic Society, 103 (12). pp. 7226-7239. ISSN 0002-7820

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Abstract

Intrinsic defects and Mo‐related defects in vanadium carbide VC, as well as the defect complexes between vacancies and Mo defects were investigated by means of first‐principles calculations within the framework of density functional theory. In addition, Mo diffusion in VC was also studied using LST/QST method. The formation energies of defects have clearly shown that except C vacancy (VC) all other point defects are not energetic favorable compared to perfect VC. VC can exist in the lattice forming nonstoichiometric carbide VCx (x < 1), and also can stabilize the Mo‐related defects (SMo‐V, SMo‐C, and TMo). Free Mo atoms have the strong tendency to enter the already formed VV and occupy the lattice position of V atoms. Meanwhile, Mo atom in C lattice (SMo‐C) and interstitial Mo (IMo) atom can also enter the VV position stabilizing the lattice structure. SMo‐C + VV will transform into SMo‐V + VC and IMo + VV will transform into SMo‐V during optimization, and large binding energy makes Mo atom tend to exist in the interstitial position. From the perspective of energy, Mo atom tends to diffuse through the interstitial position.

Item Type: Article
Uncontrolled Keywords: 0912 Materials Engineering, 0913 Mechanical Engineering
Subjects: T Technology > TA Engineering (General). Civil engineering (General)
Divisions: Engineering
Publisher: Wiley
Related URLs:
Date Deposited: 14 Apr 2021 10:39
Last Modified: 14 Apr 2021 10:45
DOI or Identification number: 10.1111/jace.17411
URI: https://researchonline.ljmu.ac.uk/id/eprint/14798

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