Mechanical properties of vanadium carbide and a ternary vanadium tungsten carbide
2010 (English)In: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766, Vol. 150, no 15-16, 697-700 p.Article in journal (Refereed) Published
Ab initio total energy calculations are performed on non-stoichiometric vanadium carbide with supercells representing vacancy concentrations of VC0.875 and VC0.75. The VC0.875 supercell retains a cubic symmetry whilst in the case of the VC0.75 supercell C vacancies located in close proximity have the lowest energy configuration and the cubic lattice slightly distorts to a monoclinic symmetry. Using a stress strain calculational procedure, the elastic constants of both the cubic and the monoclinic systems are deduced. In all cases C vacancies decrease the elastic moduli. A similar analysis is then applied to consider when W is incorporated into VC. In this case it is found that the elastic moduli increase with W content suggesting that a V-W-C alloy could have significant potential as a novel hard material. (C) 2010 Elsevier Ltd. All rights reserved.
Place, publisher, year, edition, pages
2010. Vol. 150, no 15-16, 697-700 p.
Metals, Elasticity, Electronic band structure, Mechanical properties
Physical Sciences Engineering and Technology
IdentifiersURN: urn:nbn:se:uu:diva-136595DOI: 10.1016/j.ssc.2010.01.043ISI: 000276669300002OAI: oai:DiVA.org:uu-136595DiVA: diva2:377335