Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: J.A. Hauch, D. Holland, M.P. Marder, and H.L. Swinney (1999), "Dynamic Fracture in Single Crystal Silicon", Physical Review Letters82(19), 3823-3826. DOI: 10.1103/physrevlett.82.3823.
Abstract: We have measured the velocity of a running crack in brittle single crystal silicon as a function of energy flow to the crack tip. The experiments are designed to permit direct comparison with molecular dynamics simulations; therefore the experiments provide an indirect but sensitive test of interatomic potentials. Performing molecular dynamics simulations of brittle crack motion at the atomic scale we find that experiments and simulations disagree showing that interatomic potentials are not yet well understood.
Notes: This is a Stillinger-Weber (SW) paramaterization for Si due to Hauch et al. (1999). In this model, the original SW lambda value is doubled from 21.0 to 42.0 in order to obtain brittle behavior in fracture. The original SW parameterization for Si exhibits ductile behavior.
See Computed Properties Notes: Listing found at https://openkim.org. This version also rescales epsilon from 2.1682 eV to 2.315 eV to obtain the the experimental cohesive energy, E_coh = 4. 63 eV as was done with 1992--Balamane-H-Halicioglu-T-Tiller-W-A--Si. Link(s):