An ab-initio probe to predict the stability of SrLa, Sr2La and Sr3La intermetallic alloys with the aid of high pressures

Abstract

This report has performed the ab-initio computations of SrLa, Sr2La and Sr3La intermetallic alloys at high pressures using VASP and CALYPSO software. A particle swarm optimization algorithm implemented in the CALYPSO package has been used to predict the structure of the above-said alloys. Using the obtained crystal structure information of Sr-La alloys, we have been calculated the total energy and their related properties of these systems with the help of VASP. The formation energy as a function of pressure results shows the energetically stable state of the studied structures for these alloys has been identified at high pressures. The results suggest that the structural stability, elastic tensors and dynamical stability of SrLa in Ccmm, Sr2La in I4/mmm and Sr3La in P4/mmm alloys have improved when increasing pressures. The electronic behaviour of these alloys at ambient and high pressure has been investigated and discussed. Therefore, we hope that our results will motivate further other theoretical and experimental work on Sr-La alloys from the application point of view.