Effects of 3d Transition Metal Elements in the B2-FeAl Structure

摘要

Based on the Chen-Mobius lattice inversion and a series of pseudopotential total energy curves, a parameter-free method was used to derive Fe(Al)-X (where X = Co, Cr, Cu, Mn, Ni, Sc, Ti, V, and Zn) interatomic potentials to study the effects of 3d transition metal elements substituting Fe or Al atoms in the B2-FeAl structure. Through molecular dynamics, the site preference of each type of defect was determined by comparing total energy calculations. The changes in lattice parameters and bulk modulus associated with the presence of defects in the FeAl matrix were also studied. The results are compared, when available, with experimental data and other theoretical results.