Liquid/Vapor Surface Tension of Metals: Embedded Atom Method with Charge Gradient Corrections

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Modified charge transfer–embedded atom method potential for metalÕmetal oxide systems

X. W. Zhou,* H. N. G. Wadley, J.-S. Filhol, and M. N. Neurock Department of Materials Science and Engineering, School of Engineering and Applied Science, University of Virginia, Charlottesville, Virginia 22903, USA Department of Chemical Engineering, School of Engineering and Applied Science, University of Virginia, Charlottesville, Virginia 22903, USA ~Received 13 February 2003; revised manusc...

A charge transfer ionic–embedded atom method potential for the O–Al–Ni–Co–Fe system

Magnetic tunnel junctions (MTJs) require the growth of a thin (∼20 Å) dielectric metal oxide layer, such as Al2O3, on a ferromagnetic metal layer, such as Co, CoFe, or CoNiFe. The atomic assembly mechanisms that combine to form a uniformly thin metal oxide layer on these metal surfaces are not well understood. The application of molecular dynamics simulations to the growth of metal and metal ox...

Parallel Molecular Dynamics with the Embedded Atom Method

Parallel computing offers new capabilities for using molecular dynamics (MD) to simulate larger numbers of atoms and longer time scales. In this paper we discuss two methods we have used to implement the embedded atom method (EAM) formalism for molecular dynamics on multiple-instruction/multiple-data (MIMD) parallel computers. The first method (atomdecomposition) is simple and suitable for smal...

Parallel embedded-atom method simulations with delayed electron density approximations

The embedded-atom method (EAM) is a popular tcchni;!ue for the atomic simulation of meals and alloys. The EAM procedure involves two computational phases; the first to e,,aluate electron densities and the second to evatua~e e ~ energies and repulsive forces. Substantial computational ce ~ts are required for each phase, particularly for khe simaJafio¢ of large particle systems. On distributed-me...