Journal article
Ab initio investigations of the phase stability in group IVB and VB transition metal carbides
Computational materials science, v 112, pp 318-326
01 Feb 2016
Abstract
Using ab-initio calculations, the stability of various stable and metastable group IVB and VB transition metal carbide compounds at ambient pressure and 0K were investigated. By comparing the formation enthalpy, vacancy diffusion activation energy and generalized stacking fault energy of these phases, the thermodynamic competition between vacancy-ordered and stacking-faulted phase formation mechanisms are seen among the carbides. In general, the group IVB carbides have a higher vacancy migration energy than that of the group VB carbides which could explain the difficulty in experimentally forming such vacancy-ordered phases. In addition, the group IVB carbides do not have a stable intrinsic stacking fault (ISF), which is present in the group VB carbides. This ISF is used to rationalize the absence of such faulted phases in the group IVB carbides but their presence in the group VB carbides.
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Details
- Title
- Ab initio investigations of the phase stability in group IVB and VB transition metal carbides
- Creators
- Xiao-Xiang Yu - University of AlabamaChristopher R. Weinberger - Drexel UniversityGregory B. Thompson - University of Alabama
- Publication Details
- Computational materials science, v 112, pp 318-326
- Publisher
- Elsevier
- Resource Type
- Journal article
- Language
- English
- Web of Science ID
- WOS:000366053000040
- Scopus ID
- 2-s2.0-84958035160
- Other Identifier
- 991019350678504721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary