# # CDDL HEADER START # # The contents of this file are subject to the terms of the Common Development # and Distribution License Version 1.0 (the "License"). # # You can obtain a copy of the license at # http://www.opensource.org/licenses/CDDL-1.0. See the License for the # specific language governing permissions and limitations under the License. # # When distributing Covered Code, include this CDDL HEADER in each file and # include the License file in a prominent location with the name LICENSE.CDDL. # If applicable, add the following below this CDDL HEADER, with the fields # enclosed by brackets "[]" replaced with your own identifying information: # # Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved. # # CDDL HEADER END # # # Copyright (c) 2012, Regents of the University of Minnesota. All rights reserved. # # Contributors: # Ryan S. Elliott # Ellad B. Tadmor # Valeriu Smirichinski # Amit Singh # Mingjian Wen This directory (Three_Body_Stillinger_Weber_Zhang_Silicene_Model2_Si__MO_475612090600_002) contains a parameterization of the Stillinger-Weber potential [1] optimized for Silicene (single-layer Si sheets) [2] based on the KIM Model Driver Three_Body_Stillinger_Weber. According to the authors, the potential "accurately reproduces the low buckling structure of silicene and the full phonon dispersion curves obtained from ab initio calculations" [2]. The authors provide two sets of parameters. This parameterization corresponds to the parameter set referred to as "Optimized SW2" in [2]. The following files are in this directory: Three_Body_Stillinger_Weber_Zhang_Silicene_Model2_Si.params first line: 1 (number of species) Then the following 9 parameters: A(in ev) B p q sigma(in Angstrom) lambda(in eV) gamma(in Angstorm) costheta_0 cutoff Any additional lines will be silently ignored. LICENSE.CDDL The Common Development and Distribution License (CDDL) Version 1.0 file Makefile makefile to compile and build the Model based on the specified KIM Model Driver README This file References: 1. F. H. Stillinger and T. A. Weber, "Computer simulation of local order in condensed phases of silicon", Phys. Rev. B, vol. 31, 5262-5271, 1985 2. X. Zhang, H. Xie, M. Hu, H. Bao, S. Yue, G. Qin and G. Su, "Thermal conductivity of silicene calculated using an optimized Stillinger-Weber potential", Phys. Rev. B, vol 89, 054310, 2014. ############################################################################### The functional form of the SW potential is rewritten as: E = sum_{i,j>i} phi_2(rij) + sum_{i, j!=i, k>j} phi_3(rij, rik, theta) phi_2(rij) = Aij*(Bij(rij/sigma_ij)^(-p) - (rij/sigma_ij)^(-q)) * exp(sigma_ij/(rij - rcutij)) phi_3(rij,rik,theta) = lambda_ijk(cos[theta] - cos[theta0])^2 * exp(gamma_ij/(rij - rcutij) + gamma_ik/(rik - rcutik)) Compared to the standard SW potential, the following redefinitions have been made: A := A*epsilon lambda := lambda*epsilon gamma := gamma*sigma rcut := a*sigma