Theoretical investigation of the phase stability and elastic properties of TiZrHfNb-based high entropy alloys

Abstract

First principles calculations are performed to study the effects of alloying elements (X = Al, Si, Sc, V, Cr, Mn, Cu, Zn, Y, Mo, Ta, W and Re) on the phase stability and elastic properties of TiZrHfNb refractory high entropy alloys. Both equimolar and non-equimolar alloys are considered. It is shown that the calculated lattice parameters, phase stability and elastic moduli of equimolar TiZrHfNbX are consistent with the available experimental and theoretical results. The substitutions of alloying elements at Ti, Zr, and Hf sites with various contents show similar effects on the phase stability and elastic properties of the TiZrHfNb-based alloys. The substitutions on Nb site are found to generally decrease the stability of body centered cubic phase. Close connections between the charge densities at the Wigner-Seitz cell boundary and the bulk moduli of TiZrHfNb-based alloys are found. The present results provide a quantitative model for exploring the phase stability and elastic properties of TiZrHfNb-based alloys from the electronic structure viewpoint. Keywords: First principles, High entropy alloys, Phase stability, Elastic properties