Molecular dynamics simulation of vanadium using an interatomic potential fitted to finite temperature properties

Elastic constants of vanadium are obtained by means of molecular dynamics simulation of stress-strain response. Results at finite temperature are compared with experiments to provide validation of the interatomic potential. Previously, experimental elastic constants and lattice parameter, obtained at finite temperature, were used for parameter fitting at 0 K, leading to poor agreement in the temperature variation. In this work four out of the 11 parameters in modified embedded atom method potential of Baskes have been re-fitted. The, calculated elastic properties and the lattice parameter now agree well with experiment. (C) 2002 Elsevier Science B.V. All rights reserved.