Eur. Phys. J. B 5, 379-388 (1998)
https://doi.org/10.1007/s100510050457

Martensitic transformations: first-principles calculations combined with molecular-dynamics simulations^*

Theoretische Tieftemperaturphysik, Gerhard-Mercator-Universität Duisburg, 47048 Duisburg, Germany

Corresponding author: ^a entel@thp.uni-duisburg.de

Received: 3 February 1998
Revised: 4 May 1998
Accepted: 24 June 1998
Published online: 15 October 1998

Abstract

Results are presented of first-principles total-energy calculations and molecular-dynamics simulations of structural transformations in magnetic transition metal alloys like FeNi_x. While first-principles calculations allow to identify those structures having the lower total energy, molecular-dynamics simulations can be used to trace out the dependence of the transformation on temperature, composition, concentration of defects etc. We have used the method of the semi-empiric embedded-atom potential in the molecular-dynamics simulations which yields remarkable good results for the structural changes.