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Citation: T.J. Lenosky, B. Sadigh, E. Alonso, V.V. Bulatov, T.D. Rubia, J. Kim, A.F. Voter, and J.D. Kress (2000), "Highly optimized empirical potential model of silicon", Modelling and Simulation in Materials Science and Engineering, 8(6), 825-841. DOI: 10.1088/0965-0393/8/6/305.
Abstract: We fit an empirical potential for silicon using the modified embedded atom (MEAM) functional form, which contains a nonlinear function of a sum of pairwise and three-body terms. The three-body term is similar to the Stillinger-Weber form. We parametrized our model using five cubic splines, each with 10 fitting parameters, and fitted the parameters to a large database using the force-matching method. Our model provides a reasonable description of energetics for all atomic coordinations, Z, from the dimer (Z = 1) to fcc and hcp (Z = 12). It accurately reproduces phonons and elastic constants, as well as point defect energetics. It also provides a good description of reconstruction energetics for both the 30° and 90° partial dislocations. Unlike previous models, our model accurately predicts formation energies and geometries of interstitial complexes - small clusters, interstitial-chain and planar {311} defects.

LAMMPS pair_style meam/spline (2000--Lenosky-T-J--Si--LAMMPS--ipr1)
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Notes: This file was taken from the August 22, 2018 LAMMPS distribution. It is listed as being contributed by Alexander Stukowski (Technische Universität Darmstadt)
Date Created: October 5, 2010 | Last updated: June 09, 2022