A new formulation of EAM potential is developed for the description of interatomic interactions in metal-silicon systems. The potential is based on reformulation of the Embedded Atom Method (EAM) potential for metals and Stillinger – Weber (SW) potential for silicon in a compatible functional form. The potential is parameterized for Au-Si system and tested by comparing the predicted energies an...

This paper reports the development of a second nearest-neighbor modified embedded atom method (2NN MEAM) interatomic potential for lithium (Li). The 2NN MEAM potential contains 14 adjustable parameters. For a given set of these parameters, a number of physical properties of Li were predicted by molecular dynamics (MD) simulations. By fitting these MD predictions to their corresponding values fr...

In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We parameterized the potential by fitting to a large experimental and first-principles (FP) database consisting of (1) bond distances, bond angles, and atomization ener...

Avinash M. Dongare,1 Matthew Neurock,2 and Leonid V. Zhigilei1,* 1Department of Materials Science and Engineering, University of Virginia, 395 McCormick Road, P.O. Box 400745, Charlottesville, Virginia 22904-4745, USA 2Department of Chemical Engineering, University of Virginia, 102 Engineers’ Way, P.O. Box 400741, Charlottesville, Virginia 22904-4741, USA Received 16 June 2009; published 12 Nov...

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 modified embedded-atom method (MEAM) interatomic potential for the Fe–C binary system has been developed using previous MEAM potentials of Fe and C. The potential parameters were determined by fitting to experimental information on the dilute heat of solution of carbon, the vacancy–carbon binding energy and its configuration, the location of interstitial carbon atoms and the migration energy ...