Strain field due to transition-metal impurities in Fe

Abstract

The Kanzaki lattice static method is used to calculate the strain field due to substitutional transition-metal impurities in Fe. The effective ion–ion interaction potential due to Wills and Harrison is used to calculate the dynamical matrix and the impurity-induced force up to second nearest neighbor of impurity. The atomic displacements due to 3d, 4d, and 5d substitutional transition-metal impurities (Cr, Mn, Ni, Cu, Nb, Mo, W, and Pt ) are calculated up to 24 nearest neighbors. The displacements are minimum for 3d impurities Cr and Mn and maximum for 4d impurity Nb. A similar trend is found in the calculated relaxation energy also. The calculated values are in qualitative agreement with the available experimental data.