Comparison of embedded atom method potentials for small aluminium cluster simulations

Comparison of EAM potentials for small aluminium cluster simulations

Improved modified embedded-atom method potentials for gold and silicon

The modified embedded-atom method interatomic potentials for pure gold and pure silicon are improved in their melting point and latent heat predictions, by modifying the multi-body screening function and the equation of state function. The fitting of the new parameters requires rapid calculations of melting point and latent heat, which are enabled by efficient free-energy methods. The results p...

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...

Incorporating non-adiabatic effects in embedded atom potentials for radiation damage cascade simulations.

In radiation damage cascade displacement spikes ions and electrons can reach very high temperatures and be out of thermal equilibrium. Correct modelling of cascades with molecular dynamics should allow for the non-adiabatic exchange of energy between ions and electrons using a consistent model for the electronic stopping, electronic temperature rise, and thermal conduction by the electrons. We ...

Angular-dependent embedded atom method potential for atomistic simulations of metal-covalent systems

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...