First-Principles to Explore the Pressure on the Structural, Mechanical, Electronic Structure and Thermodynamic Properties of Nb2C

Abstract

Nb₂C has attracted particular attention in the field of elevated temperature, wear resistance, and corrosion resistance, owing to its unique physical and chemical properties. Currently, fewer efforts have been devoted to the exploration of its mechanical properties and thermodynamic response under elevated pressure. As a solution, theoretical calculations were employed to reveal the influence of increased pressure on the structural, mechanical, electronic, and thermodynamic properties of Nb₂C. Elastic moduli were derived from elastic constants, whereas Poisson's ratio, sound velocity, and Debye temperature were determined using the obtained elastic moduli and constants. The investigation focused on the analysis of elastic anisotropy through the utilization of various indexes for elastic anisotropy, as well as the construction of three-dimensional (3D) surfaces and their planar projections. The analysis of the electronic characteristics indicates that Nb₂C displays a metallic behavior. Moreover, the hardness H_v and thermal conductivity k were evaluated by different methods.