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Computer simulation of high entropy multi-component alloys within cluster approach

V.Ulshin,
 
S.V.Ulshin
 

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Omeliana Pritsaka str.,3, Kyiv, 03142, Ukraine
Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2012, #14
http://www.materials.kiev.ua/article/611

Abstract

The results of quantum-chemical calculations of the properties of five-component alloy TiVZrNbMo in terms of a cluster model are presented. The calculations were performed by Gaussian"03 program within density functional theory at the B3LYP/STO-3G theoretical level. It is established that a simple 15-atom cluster model of bcc metals correctly describes the trends in volume and thermo-chemical properties of 3d- and 4d-transition metals. Estimates of thermochemical characteristics suggest that the relaxed clusters of multi-component alloys are stable and their formation is energetically favorable.


COMPUTER SIMULATION, DENSITY FUNCTIONAL THEORY, GAUSSIAN "03, HIGH ENTROPY MULTICOMPONENT ALLOYS

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