A first-principle analysis of mechanical properties of carbon deficient transitional metal carbide

Abstract

Refractory transition metal carbides have intriguing physical and chemical properties, especially when structured down to nanoscale. The lack of study in defected transition metal carbides, is partially due to the synthesis difficulty of refractory materials. The synthesis of defected carbide and their substitutional alloy will be even more difficult than single phase. First principle theory-based simulation can help to conceptualize the effects of substitutional defects on their mechanical properties. In this paper, we performed density functional theory (DFT) simulation of carbon defected α-MoC(1-x) phases to investigate their formation and mechanical properties for thesis sub-stoichiometric materials.

Keywords

• metal carbide
• simulation method
• crystal structure
• mechanical properties
• vacancies