Estimation of the Lattice Parameter and Lattice Distortion Based on the Results of Ab Initio Study of Structural Fragments of TiVZrNbMo, TiVZrNbHf, and TiVZrNbTa Multicomponent Alloys

Abstract

Isolated clusters, fragments of the bcc structure of the compounds of the TiVZrNbMo, TiVZrNbHf and TiVZrNbTa systems, have been constructed and studied from the first principles. An approach has been developed and applied to predicting the lattice parameter and its distortion in solid-state structures based on the results of an Ab initio study of fragments of their structure. It has been established that the predicted values of the lattice constant of the equiatomic compounds TiVZrNbMo, TiVZrNbTa, TiVZrNbHf agree with the available experimental values with high reliability. The developed approach, together with the constructed models of isolated clusters, can be recommended for predicting the lattice parameter and its distortion in new predictive multicomponent metalic compounds.