# # 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) 2013--2019, Regents of the University of Minnesota. # All rights reserved. # # Contributors: # Ellad B. Tadmor # This directory contains a model driver written in C for the interatomic pair potential with tunable intrinsic ductility by V. P. Rajan, D. H. Warner and W. A. Curtin, Model. Simul. Mater. Sci. Eng., 24:025005, 2016. https://doi.org/10.1088/0965-0393/24/2/025005 This is a toy model designed to work with the `user01` species. It expects length and energy units of A and eV, respectively, however these are proxy units since the model definition is dimensionless. To create a KIM Model from this Model Driver, one parameter file is required. This file must have the following format: Line 1: `SpeciesName' string with element symbol (this should be "user01") Line 2: `alpha' Region 1 exponent (1/A) Line 3: `r1' region 1 upper radius (A) Line 4: `r2' region 2 upper radius (A) Line 5: `r3' region 3 upper radius (and cutoff) (A) Line 6: `A1' region 2 polynomial cubic parameter (eV/A^3) Line 7: `B1' region 2 polynomial quadratic parameter (eV/A^2) Line 8: `C1' region 2 polynomial linear parameter (eV/A) Line 9: `D1' region 2 polynomial constant parameter (eV) Line 10: `A2' region 3 polynomial cubic parameter (eV/A^3) Line 11: `B2' region 3 polynomial quadratic parameter (eV/A^2) Line 12: `C2' region 3 polynomial linear parameter (eV/A) Line 13: `D2' region 3 polynomial constant parameter (eV) Any additional lines will be silently ignored. The parameters in the A to F parameterizations for this model driver were generated using the Matlab script tunable_potentials_3D.m provided by Andric Predrag from Prof. Bill Curtin's group at EPFL. These values differ slightly (second digit) from the values in Table 4 in the paper cited above. The new values ensure continuity of the potentials and are provided to higher precision.