Analytical embedded-atom method interatomic potentials were constructed for body-centered cubic transition metals. The total energy was regarded as consisting of a pair potential part, an embedding interaction part and a modification term. All of these components were analytical functions of the atomic separations alone, and were fitted to bulk properties such as cohesive energy, vacancy formation energy, lattice constant and elastic constants. The present potentials were shown to predict a more realistic pressure–volume relationship, so that interactions at separations smaller than that of the first-nearest neighbors could be treated. Interstitial formation energies were calculated for various configurations, using quenched molecular dynamics. Vacancy, surface and phonon spectra were also studied and satisfactory agreement with available experimental data was found.

Point-Defect Properties in Body-Centered Cubic Transition Metals with Analytic EAM Interatomic Potentials. W.Hu, X.Shu, B.Zhang: Computational Materials Science, 2002, 23[1-4], 175-89