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
Results are presented of first-principles total-energy
calculations and molecular-dynamics simulations of structural
transformations in magnetic transition metal alloys like FeNix.
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.
PACS: 75.50.Bb – Fe and its alloys / 81.30.Kf – Martensitic transformations / 02.70.Ns – Molecular dynamics and particle methods
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 1998