A first-principles study on structural and electronic properties of Mo2C

作者：Liu Hailiang; Zhu Jingchuan^*; Lai Zhonghong; Zhao Rongda; He Dong

来源：Scripta Materialia, 2009, 60(11): 949-952.

DOI：10.1016/j.scriptamat.2009.02.010

• Mo2C
• First principles
• Phase stability
• Electronic structure

The structural, electronic and elastic properties of orthorhombic and hexagonal Mo2C were investigated using first principles with a pseudopotential plane-wave method. The results for the formation enthalpy of these compounds indicate that Ortho-Mo2C can form more easily than Hexa-Mo2C. The calculated electronic structure indicates that the bonds of Mo2C have both covalent and metallic properties. The stability of multicomponent carbides (Mo,M)(2)C (M = Cr, Nb) in both orthorhombic and hexagonal form was also investigated.

• 出版日期2009-6
• 单位哈尔滨工业大学