2015-07-08 22:47:33 +08:00
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# DATE: 2013-07-26 CONTRIBUTOR: Unknown CITATION: Kumagai, Izumi, Hara and Sakai, Comp Mat Sci, 39, 457 (2007)
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# Modified Tersoff potential (named MOD potential) 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 = 1/Angstroms; R,D = Angstroms
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# other quantities are unitless
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# MOD. This is the Si parameterization from the paper:
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# [1] T. Kumagai, S. Izumi, S. Hara, S. Sakai, Comp. Mat. Sci., 39, 457 (2007)
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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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# beta, alpha, h, eta,
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# beta_ters, lambda2, B, R, D, lambda1, A, n
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# c1, c2, c3, c4, c5
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# Notes
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# 1) beta_ters must be equal to 1.0
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# 2) R = (R1+R2)/2, where R1 and R2 determined at [1] (R1 = 2.7A, R2 = 3.3A)
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# 3) D = (R2-R1)/2, where R1 and R2 determined at [1] (R1 = 2.7A, R2 = 3.3A)
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# 4) n = 1.0/(2*delta), where delta determined at [1] (eta*delta = 0.53298909)
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#mod
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Si Si Si 1.0 2.3890327 -.365 1.0
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1.0 1.345797 121.00047 3.0 0.3 3.2300135 3281.5905 .93810551
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0.20173476 730418.72 1000000.0 1.0 26.0
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