# # 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 # == eam_db.tdb format == - Rcutoff value for elements is in column 8-12 of the each second line as 'f5.2' format. - Rcutoff value for alloys is in column 51-55 of the each second line as 'f5.2' format. - Rcutoff value for ternary is in column 36-40 of the each second line as 'f5.2' format. - Rcutoff value for multicomponent higher than ternary can be read from additional part, see line 146. == Description == This file contains the parameters for 2NN MEAM interatomic potential. The file name should be "eam_db.tdb". The latest version of this file can be obtained at http://cmse.postech.ac.kr/. This file consisted of four parts, the first is parameters for elements, the second for alloys(binary systems), the third for ternary systems and the fourth is cutoff distance for multicomponent system higher than ternary. 1) Element parameters The parameter set of each element would be read as fixed format of two lines by program. You can check details about these parameters from the reference[Lee B-J, Baskes MI. Physical Review B 2000;62:8564-8567]. Name Description Format Line columns Unit Comment El Name of element a2 1st 1-2 - Ref.St Reference structure a6 1st 4-9 - ��FCC_A1��, ��BCC_A2��, ��HCP_A3��, ��DIA_A4��, ��DIMER�� are supported. mass Atomic mass d12.3 1st 10-21 g/mol Ec Cohesive energy of Ref.St d9.2 1st 22-30 eV/atom Re The nearest distance of Ref.St d10.3 1st 31-40 angstrom B Bulkmodulus of Ref.St d11.4 1st 41-51 eV/atom-angstrom^3 Be careful of the unit. B in GPa should be divided by 1.6023. A Adjustable MEAM parameter d9.2 1st 52-60 - beta(0) Adjustable MEAM parameter d9.2 1st 61-69 - beta(1) Adjustable MEAM parameter d9.2 1st 70-78 - beta(2) Adjustable MEAM parameter d9.2 2nd 13-21 - beta(3) Adjustable MEAM parameter d9.2 2nd 22-30 - t(1) Adjustable MEAM parameter d10.2 2nd 31-40 - t(2) Adjustable MEAM parameter d10.2 2nd 41-50 - t(3) Adjustable MEAM parameter d10.2 2nd 51-60 - Rho_zero Background electron density d9.2 2nd 61-69 - Cmin Minimum 2NN screening parameter f4.2 2nd 71-74 - Cmax Maximum 2NN screening parameter f4.2 2nd 75-78 - If not given, set to 2.80 automatically. d Adjustable MEAM parameter f5.3 2nd 3-7 - If not given, set to 0.00 automatically. Rcutoff cutoff distance of 2NN MEAM interaction f5.2 2nd 8-12 angstrom The mean value of 2NN and 3NN distance is recommended. 2) Alloy parameters The parameter set of each element would be read as fixed format of two lines by program. Some parameters(Re, B, Cmin, Cmax) can be determined to default value automatically by giving zero value or you can determine them empirically. The default value depends on reference structure. Please check the references about 2NN MEAM of binary system represented in the end of eam_db.tdb file. Name Description Format Line columns Unit Comment Alloy Name of compound a5 1st 1-5 - Both AA-BB and BB-AA are available. Ref.St Reference structure a6 1st 8-13 - ��FCC_B1��, ��BCC_B2��, ��L12AB3��, ��L12A3B��, ��ZnS_B3��, ��DIMER�� are supported. delta_Ec Energy difference of Ref.St from mechanically mixed compound. d12.4 1st 14-25 eV/atom Re The nearest distance of Ref.St d12.4 1st 26-37 angstrom B Bulkmodulus of Ref.St d12.4 1st 38-49 eV/atom-angstrom^3 Be careful of the unit. B in GPa should be divided by 1.6023. Eu_d Adjustable MEAM parameter f5.2 1st 51-55 - Ciji,min Minimum screening of j between i and i. f5.2 1st 56-60 - Cjij,min Minimum screening of i between j and j. f5.2 1st 61-65 - Ciij,min Minimum screening of i between i and j. f5.2 1st 66-70 - Cijj,min Minimum screening of j between i and j. f5.2 1st 71-75 - Rcutoff cutoff distance of 2NN MEAM interaction f5.2 2nd 51-55 angstrom The cutoff distance of the larger element is recommended. Ciji,max Maximum screening of j between i and i. f5.2 2nd 56-60 - Cjij,max Maximum screening of i between j and j. f5.2 2nd 61-65 - Ciij,max Maximum screening of i between i and j. f5.2 2nd 66-70 - Cijj,max Maximum screening of j between i and j. f5.2 2nd 71-75 - 3) Ternary parameters For ternary system, three more ternary parameters for each screening, Cmin(i-j-k) and Cmax(i-j-k), are necessary. This parameters can be assumed from Cmin and Cmax of binary system. You can confirm that from the reference[Kim H-K, Jung W-S, Lee B-J. Acta materialia 2009;57:3140-3147]. 4) Multicomponent higher than ternary In this case, the parameters are unnecessary. You can give a proper cutoff distance for your multicomponent system. The end of description.