A simple model for calculating the compressibility of the transition-metal carbides and nitrides alloys Zr_xNb_(1-x)C and Zr_xNb_(1-x)N

摘要

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_xNb_(1-x)C and Zr_xNb_(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.