md2011-08-note_Part_4

md2011-08-note_Part_4 - I These properties are far from the...

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Unformatted text preview: I These properties are far from the complete list of comparisons done by the study authors I Their conclusion was that no single potential is clearly superior I Instead, different potentials are good for different applications I SW, T3 and DOD are good for elastic properties I T3, SW, DOD, T2 and BH give fairly good values for point defects, especially taking into account the experimental uncertainties I The (100) surface is described best by BH, SW and T3, but no potential describes correctly reconstructions of the (111) surface I EDIP was not included in this comparison, but would have scored well at least regarding elestic and defect properties P OTENTIALS FOR G E I Ge has two almost identical SW parametrizations, and a Tersoff parametrization: I [Ding & Andersen, PRB 34, 6987 (1986)] I [Wang & Stroud, PRB 38, 1384 (1988)] I [Tersoff, PRB 39, 5566 (1989)] I These potentials are reasonable for the crystalline phase, but they severely overestimate the melting point (25003000 K when compared to 1210 K) I Nordlund et al. tried to fix this by adjusting the cohesive energy down by 18% [PRB 57, 7556 (1998)] I They got a melting point of 1230 50 K with reasonable displacement threshold value and mixing coefficient, which are both important for irradiation physics I However, this approach is obviously questionable I Finally, another SW parametrization for Ge represents all...
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md2011-08-note_Part_4 - I These properties are far from the...

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