Publications

Liquid/vapor surface tension of metals: Embedded atom method with charge gradient corrections

Webb, Edmund B.; Grest, Gary S.; Grest, Gary S.

Molecular dynamics (MD) simulations for three separately parameterized embedded atom methods (EAM) function sets are used to determine the liquid/vapor surface tension {gamma} for Al, Ni, Cu, Ag, and Au. The three EAM models differ in both the functional forms employed and the fitting procedure used. All the EAM potentials underestimate {gamma} but one of the models performs consistently better than the others. The authors show that including a correction to the local charge density associated with gradients in the density together with exploiting the invariance of the EAM bulk potential to appropriate transformations in the charge density can lead to improved values for {gamma}, as well as for solid free surface energies, within existing EAM function sets.