Comparative analysis of physical properties of some binary transition metal carbides XC (X = Nb, Ta, Ti): Insights from a comprehensive ab-initio study

TL;DR

This study uses first-principles calculations to analyze and compare the structural, mechanical, electronic, optical, and thermophysical properties of NbC, TaC, and TiC binary metallic carbides, revealing novel insights.

Contribution

It provides a comprehensive ab-initio comparison of properties of NbC, TaC, and TiC, highlighting new findings in their behavior and characteristics.

Findings

Novel insights into the properties of NbC, TaC, and TiC

Detailed comparison of structural and mechanical properties

New electronic and optical property data

Abstract

Binary metallic carbides belong to a technologically prominent class of materials. We have explored the structural, mechanical, electronic, optical, and some thermophysical properties of XC (X = Nb, Ta, Ti) binary metallic carbides in details employing first-principles method. Some of the results obtained are novel. A comparative analysis has been made.