Journal des sciences et de l'ingénierie des matériaux

Influence of Dopants on Mechanical Properties of Steel: A Spin-Polarized Pseudopotential Study

Abstract

Victor Zavodinsky and Kabaldin Y

Density functional theory and pseudopotentials were used to study reaction of the ferrite grains interface (doped with C, P, N, Ti, Ti+N and Ti+C) on deformations. It was shown that impurities could increase or decrease the tensile strength and the elongation limit. The best effect was demonstrated for cases when Ti presents simultaneous with C; the worst case is doping iron with P. As for the shift modulus, effect is not significant.