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. Byggmästar, E.A. Hodille, Y. Ferro, and K. Nordlund (2018), "Analytical bond order potential for simulations of BeO 1D and 2D nanostructures and plasma-surface interactions", Journal of Physics: Condensed Matter30(13), 135001. DOI: 10.1088/1361-648x/aaafb3.
Abstract: An analytical interatomic bond order potential for the Be–O system is presented. The potential is fitted and compared to a large database of bulk BeO and point defect properties obtained using density functional theory. Its main applications include simulations of plasma-surface interactions involving oxygen or oxide layers on beryllium, as well as simulations of BeO nanotubes and nanosheets. We apply the potential in a study of oxygen irradiation of Be surfaces, and observe the early stages of an oxide layer forming on the Be surface. Predicted thermal and elastic properties of BeO nanotubes and nanosheets are simulated and compared with published ab initio data.
Notes: J. Byggmästar (University of Helsinki) noted that the pure elemental potentials for Be-Be and O-O are from the following references: Be-Be: Björkas, C., Juslin, N., Timko, H., Vörtler, K., Nordlund, K., Henriksson, K., & Erhart, P. (2009). Interatomic potentials for the Be–C–H system. Journal of Physics: Condensed Matter, 21(44), 445002. DOI: 10.1088/0953-8984/21/44/445002 O-O: Erhart, P., Juslin, N., Goy, O., Nordlund, K., Müller, R., & Albe, K. (2006). Analytic bond-order potential for atomistic simulations of zinc oxide. Journal of Physics: Condensed Matter, 18(29), 6585–6605. DOI: https://doi.org/10.1088/0953-8984/18/29/003 which should be cited if only the Be-Be or O-O parts are used.