Lattice inversion modified embedded atom method for bcc transition metals

Abstract Lattice inversion modified embedded atom method (LI-MEAM), proposed as an alternative implementation of MEAM models by removing the many-body screening function and including the interactions from more nearest neighbors, was applied to the bcc transition metals, Fe, Cr, Mo, W, V, Nb, and Ta in the present work. The interatomic potential was parameterized by fitting to individual elastic constants, structural energy differences, vacancy formation energy, and surface energy using particle swarm optimization method. Various physical properties of individual elements, including structural properties, vacancy defect properties, surface properties, and thermal properties were presented along with experimental data and those calculated using the second nearest neighbor MEAM (2NN MEAM) in this article so as to evaluate the optimized parameters and verify the LI-MEAM model. It is shown that LI-MEAM potential could reasonably reproduce both the fitted and the predicted properties for all bcc transition metals.