Molecular-Dynamics Simulation of the Influence of Silicon on the Ordering of Carbon in the Martensite Lattice

Abstract

The results of computer simulation of the influence of silicon impurities on the degree of tetragonality and on the interaction of carbon atoms in the body-centered cubic (BCC) lattice of iron by the molecular-dynamics method are reported. The influence of silicon on the martensite-lattice parameters has been established, as well as the dependence of the deformation interaction parameter λ₀ determining the critical temperature of the BCC–BCT (body-centered tetragonal) transition on the silicon concentration, is calculated on the basis of the Zener–Khachaturyan theory of ordering. It is found that the λ₀ parameter decreases by 18% from 5.2 to 4.2 eV/atom upon an increase in the silicon content up to 10 at %.