Ab-initio calculations for structural properties of Zr-Nb alloys

TL;DR

This study uses ab-initio calculations to analyze the structural properties of Zr-Nb alloys at various niobium concentrations, identifying phase transition points and electronic characteristics.

Contribution

It provides new insights into the structural transformations and electronic properties of Zr-Nb alloys at different compositions using first-principles methods.

Findings

Optimal lattice constants for Zr-Nb alloys were determined.

Critical niobium concentration for HCP to BCC transition was identified.

Electronic densities of states were analyzed for specific compositions.

Abstract

Ab-initio calculations for the structural properties of Zr-Nb alloys at different values of the niobium concentration are done at zero temperature. Different cases for Zr-Nb alloys with unit cells having BCC and HCP structures are considered. Optimal values of the lattice constants are obtained. Critical value for the niobium concentration corresponding to the structural transformation HCP \rightarrow BCC at zero temperature is determined. Electronic densities of states for two different structures with niobium concentrations 12.5% and 25% having HCP and BCC structures, accordingly, are studied.