2020-06-14 18:41:59 +08:00
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# DATE: 2016-05-06 UNITS: metal CONTRIBUTOR: German Samolyuk, samolyuk@gmail.com CITATION: ???
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2017-05-16 05:44:25 +08:00
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# Gao-Weber parameters for various elements and mixtures
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# multiple entries can be added to this file, LAMMPS reads the ones it needs
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# these entries are in LAMMPS "metal" units:
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# format of a single entry (one or more lines):
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# element 1, element 2, element 3,
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# m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A
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#E1 E2 E3 m gamma lambda3 c d h n beta lambda2 B R D lambda1 A Z_i, Z_j, ZBLcut, ZBLexpscale
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Si Si Si 1 0.013318 0 14 2.1 -1 0.78000 1 1.80821400248640 632.658058300867 2.35 0.15 2.38684248328205 1708.79738703139 14 14 .95 14
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Si Si C 1 0.013318 0 14 2.1 -1 0.78000 1 1.80821400248640 632.658058300867 2.35 0.15 2.38684248328205 1708.79738703139 14 14 .95 14
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Si C Si 1 0.013318 0 14 2.1 -1 0.78000 1 1.96859970919818 428.946015420752 2.35 0.15 3.03361215187440 1820.05673775234 14 6 .95 14
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C Si Si 1 0.011304 0 19 2.5 -1 0.80468 1 1.96859970919818 428.946015420752 2.35 0.15 3.03361215187440 1820.05673775234 6 14 .95 14
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C C Si 1 0.011304 0 19 2.5 -1 0.80469 1 1.76776695296637 203.208547714849 2.35 0.15 2.54558441227157 458.510465798439 6 6 .95 14
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C Si C 1 0.011304 0 19 2.5 -1 0.80469 1 1.96859970919818 428.946015420752 2.35 0.15 3.03361215187440 1820.05673775234 6 14 .95 14
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Si C C 1 0.013318 0 14 2.1 -1 0.78000 1 1.96859970919818 428.946015420752 2.35 0.15 3.03361215187440 1820.05673775234 14 6 .95 14
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C C C 1 0.011304 0 19 2.5 -1 0.80469 1 1.76776695296637 203.208547714849 2.35 0.15 2.54558441227157 458.510465798439 6 6 .95 14
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