On the compressibility of the transition-metal carbides and nitrides alloys Zr_xNb_{1-x}C and Zr_xNb_{1-x}N

TL;DR

This paper investigates the compressibility of Zr-Nb-C and Zr-Nb-N alloys using first-principles calculations and a theoretical model, providing insights into their mechanical properties relevant for technological applications.

Contribution

It introduces a simple theoretical model to estimate the bulk moduli of Zr-Nb-C and Zr-Nb-N alloys based on end-member properties, validated by first-principles results.

Findings

Theoretical model estimates bulk moduli effectively.

Results align with first-principles calculations.

Provides insights into mechanical properties of alloys.

Abstract

The 4d-transition-metals carbides (ZrC, NbC) and nitrides (ZrN, NbN) in the rocksalt structure, as well as their ternary alloys, have been recently studied by means of a first-principles full potential linearized augmented plane waves method within the local density approximation. These materials are important because of their interesting mechanical and physical properties, which make them suitable for many technological applications. Here, by using a simple theoretical model, we estimate the bulk moduli of their ternary alloys Zr$_x$Nb$_{1-x}$C and Zr$_x$Nb$_{1-x}$N in terms of the bulk moduli of the end members alone. The results are comparable to those deduced from the first-principles calculations.