Molecular-dynamics Simulations of Carbon Ordering in bcc Fe and its impact on martensite transition

Abstract

We study formation of tetragonal martensite in Fe-C system using methods of atomistic simulation - energy minimization and molecular dynamic simulations with embedded atom method (EAM) potentials developed by T.T. Lau. Employing this approach we compute the concentration dependence of the cubic-tetragonal transition temperature and the parameters of thermodynamic ordering theory. These results are consistent with previous works of C. Zener and A. Khachaturyan.