2014-10-09 11:24:00 +08:00
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# DATE: 2010-08-16 CONTRIBUTOR: Teodoro Laino, teodoro.laino@gmail.com CITATION: S. Mumetoh et al, Comp Mat Sci, 39, 334-339 (2007)
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2010-08-17 02:51:36 +08:00
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# Tersoff 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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# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
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# other quantities are unitless
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# This is the SiO parameterization from a particular Tersoff paper:
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# S. Mumetoh et al., Comp. Mat. Sci., 39 (2007) 334-339
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# converted to LAMMPS format on 08.2010
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# Teodoro Laino, teodoro.laino@gmail.com
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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, costheta0,
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# n, beta, lambda2, B, R, D, lambda1, A
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Si Si Si 3.0 1.0 0.0 100390 16.217 -.59825
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0.78734 0.0000011 1.73222 471.18 2.65 0.15 2.4799 1830.8
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Si Si O 3.0 1.0 0.0 100390 16.217 -.59825
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0.00000 0.0000000 0.0000 000.00 2.215 0.155 0.0000 0000.0
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Si O Si 3.0 1.0 0.0 100390 16.217 -.59825
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0.00000 0.0000000 0.0000 000.00 2.65 0.15 0.0000 0000.0
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Si O O 3.0 1.0 0.0 100390 16.217 -.59825
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0.78734 0.0000011 2.04456 378.690 2.215 0.155 3.32549 1856.495
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O Si Si 3.0 1.0 0.0 64692.1 4.11127 -.845922
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1.04968 0.00000011632 2.04456 378.690 2.215 0.155 3.32549 1856.495
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O Si O 3.0 1.0 0.0 64692.1 4.11127 -.845922
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0.00000 0.0000000 0.0000 000.00 1.85 0.15 0.0000 0000.0
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O O Si 3.0 1.0 0.0 64692.1 4.11127 -.845922
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0.00000 0.0000000 0.0000 000.00 2.215 0.155 0.0000 0000.0
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O O O 3.0 1.0 0.0 64692.1 4.11127 -.845922
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1.04968 0.00000011632 2.35692 218.787 1.85 0.15 4.17108 1882.55
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