Interatomic Potentials Repository

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.

2018--Byggmastar-J-Hodille-E-A-Ferro-Y-Nordlund-K--Be-O

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 Matter, 30(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.

Related Models:
2019--Byggmastar-J-Nagel-M-Albe-K-et-al--Fe-O

2006--Erhart-P-Juslin-N-Goy-O-et-al--Zn-O
LAMMPS pair_style tersoff/zbl (2018--Byggmastar-J--Be-O--LAMMPS--ipr1)

See Computed Properties
Notes: These files were sent by J. Byggmästar (University of Helsinki) on 6 Mar. 2018 and posted with his permission.
File(s):
Be-O.tersoff.zbl

2018--Byggmastar-J-Hodille-E-A-Ferro-Y-Nordlund-K--Be-O

O 2