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.
Beryllium-Oxygen (Be-O) SystemByggmästar, J., Hodille, E. A., Ferro, Y., & Nordlund, K. (2018). Analytical bond order potential for simulations of BeO 1D and 2D nanostructures and plasma-surface interactions. Journal of Physics: Condensed Matter, 30(13), 135001. DOI: 10.1088/1361-648x/aaafb3
Notes: These files were sent by J. Byggmästar (University of Helsinki) on 6 Mar. 2018 and posted with his permission. Byggmästar further 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.
Date created: October 5, 2010 | Last updated: May 17, 2018