MARTENSITIC TRANSFORMATIONS - FIRST-PRINCIPLES CALCULATIONS COMBINED WITH MOLECULAR-DYNAMICS SIMULATIONS

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.