Mechanical properties of vanadium carbide and a ternary vanadium tungsten carbide

作者：Sun Zhimei; Ahuja R^*; Lowther J E

来源：Solid State Communications, 2010, 150(15-16): 697-700.

DOI：10.1016/j.ssc.2010.01.043

• Metals
• Elasticity
• Electronic band structure
• Mechanical properties

Ab initio total energy calculations are performed on non-stoichiometric vanadium carbide with supercells representing vacancy concentrations of VC(0.875) and VC(0.75). The VC(0.875) supercell retains a cubic symmetry whilst in the case of the VC(0.75) 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.

• 出版日期2010-4
• 单位厦门大学