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: S.V. Starikov, N.Y. Lopanitsyna, D.E. Smirnova, and S.V. Makarov (2018), "Atomistic simulation of Si-Au melt crystallization with novel interatomic potential", Computational Materials Science142, 303-311. DOI: 10.1016/j.commatsci.2017.09.054.
Abstract: In this work we studied crystallization of the liquid Si-Au system at rapid cooling. For this purpose we performed atomistic simulation with novel interatomic potential. Results of the simulations showed that crystallization proceeds in different ways for pure silicon and Si-Au melt. For the studied binary system, the main factor limiting crystallization is diffusion of Au atoms in the liquid state. Threshold cooling rate for crystallization significantly depends on the Au content.
See Computed Properties Notes: These files were sent by Dr. Sergey Starikov (Joint Institute for High Temperatures, Russia) on 6 November 2017 and posted with his permission. File(s): superseded
See Computed Properties Notes: A new implementation was sent by Dr. Sergey Starikov on 1 October 2018 and posted with his permission with the following comments: "The old version of the potential (above) could not correctly describe several dense structures of silicon (like fcc and hcp) as the explored values of density (rho) exceeded those tabulated. As such, many structures incorrectly had energy lower than diamond lattice. This version fixes the bug by increasing the maximum tabulated rho from 1.0 to 2.0, and gives the right hierarchy of the crystal structures." File(s):