Calculation of bulk modulus of titanium alloys by first principles electronic structure theory

Abstract

A theoretical study of the electronic structure and binding energy of some hypothetical Ti-X alloys was carried out using a first-principles discrete variational cluster method. The formation energy of an alloying atom in solution of titanium was estimated based on such calculations, and the case of multi-constituent practical Ti alloys was considered in the dilute limit by a linear superimposition approach. The influences of alloying additions on the bulk modulus of the alloys were evaluated from the variation of the formation energy. The calculated moduli of the Ti alloys were found to vary linearly with the experimental values. This indicates that the present approach is appropriate for the simulation of modulus of titanium alloys.