P. Entel et al., MARTENSITIC TRANSFORMATIONS - FIRST-PRINCIPLES CALCULATIONS COMBINED WITH MOLECULAR-DYNAMICS SIMULATIONS, The European Physical Journal. B: Condensed Matter Physics, 5(3), 1998, pp. 379-388
Results are presented of first-principles total-energy calculations an
d molecular-dynamics simulations of structural transformations in magn
etic transition metal alloys like Fe1-xNix. While first-principles cal
culations allow to identify those structures having the lower total en
ergy, molecular-dynamics simulations can be used to trace out the depe
ndence of the transformation on temperature, composition, concentratio
n of defects etc. We have used the method of the semi-empiric embedded
-atom potential in the molecular-dynamics simulations which yields rem
arkable good results for the structural changes.