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.
Be, Be-O
Beryllium (Be)
Agrawal, A., Mishra, R., Ward, L., Flores, K. M., and Windl, W. (2013). An embedded atom method potential of beryllium. Modelling Simul. Mater. Sci. Eng., 21(8), 085001. DOI: 10.1088/0965-0393/21/8/085001Abstract: We present an embedded atom method (EAM) potential for hexagonal beryllium, with a pair function in the form of a Morse potential and a Johnson embedding function with exponential electron density. The cohesive energy, elastic constants, lattice parameters and relaxed vacancy formation energy were used to fit the potential. The fitted-potential was validated by a comparison to first-principles and, wherever available, experimental results for the lattice energies of various crystal structures: vacancy cluster, interstitial formation and surface. Using a large cutoff distance of 5 Angstroms, which includes interactions to approximately the eighth neighbor shell of beryllium, allows our potential to reproduce these quantities considerably better than previous EAM potentials. The accuracy obtained by our potential is similar to or in some cases even better than available modified EAM potentials, while being computationally less intensive.
Notes: These files were sent by A. Agrawal (Washington University in St. Louis) on 29 August 2016 and posted with her permission. She also noted a corrigendum for the publication located here.
Format: EAM/alloy setfl
File(s): Be_Agrawal.eam.alloy
Beryllium-Oxygen (Be-O) System
Byggmästar, 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/aaafb3Notes: 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.
Format: tersoff/zbl
File(s): Be-O.tersoff.zbl
Date created: October 5, 2010 | Last updated: April 9, 2018
