tersoff_potential
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tersoff_potential [2010/10/13 13:21] zdech |
tersoff_potential [2011/02/18 13:13] |
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| - | ====== Tersoff potential ====== | ||
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| - | defined in DASSEMBLERS/getforce_classic_Tersoff.f90 | ||
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| - | The implementation use the shape of tersoff potential published in | ||
| - | * PRB37(1988)6991 | ||
| - | * PRB39(1989)5566 | ||
| - | (with aij=1) | ||
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| - | The parameters of the potential are defined in file Cdata/Tersoff.dat: | ||
| - | # A B lambda1 lambda2 lambda3 beta n c d h R ksi S | ||
| - | C-C = [1393.6, 346.7, 3.4879, 2.2119, 0, 1.5724e-7, 0.72751,3.8049e+4, 4.3484, -0.57058, 1.8, 1.0, 2.1] | ||
| - | Si-Si = [1830.8, 471.18, 2.479, 1.7322, 0, 1.1e-6, 0.78734,1.0039e+5, 16.217, -0.59825, 2.7, 1.0, 3.3] | ||
| - | Si-Si = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.9776, 0.0] | ||
| - | Ge-Si = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.00061,0.0] | ||
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tersoff_potential.txt ยท Last modified: 2011/02/18 13:13 (external edit)
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