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

Results are presented of first-principles total-energy calculations and molecular-dynamics simulations of structural transformations in magnetic transition metal alloys like Fe_1-xNi_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. Received: 3 February 1998 / Revised: 4 May 1998 / Accepted: 24 June 1998