First-Principles Investigations on Electronic, Elastic and Thermodynamic Properties of VN under High Pressure

Abstract:

An investigation on electronic, elastic and thermodynamic properties of VN under high pressure has been conducted using first-principles calculations based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. At elevated pressures VN is predicted to undergo a structural phase transition from the relatively open NaCl-type structure into the denser CsCl-type atomic arrangement. The predicted transition pressure is 189 GPa. The elastic constants, Debye temperature as a function of pressure and temperature of VN are presented.

• Periodical: Advanced Materials Research (Volumes 550-553)
• Pages: 2805-2809
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.550-553.2805
• Online since: July 2012
• Authors: Ai Min Hao, Xiao Cui Yang, Li Xin Zhang, Qi Zhou Zhang
• Keywords: Ab Initio Calculation, Elastic Property, High-Pressure, Structure Transformation, Thermodynamic Property

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