Interatomic potentials for the Be-C-H system

C. Björkas, N. Juslin, H. Timko, K. Vörtler, K. Nordlund, K. Henriksson, and P. Erhart
Journal of Physics: Condensed Matter 21, 445002 (2009)
doi: 10.1088/0953-8984/21/44/445002

Analytical bond-order potentials for beryllium, beryllium carbide and beryllium hydride are presented. The reactive nature of the formalism makes the potentials suitable for simulations of non-equilibrium processes such as plasma–wall interactions in fusion reactors. The Be and Be–C potentials were fitted to ab initio calculations as well as to experimental data of several different atomic configurations and Be–H molecule and defect data were used in determining the Be–H parameter set. Among other tests, sputtering, melting and quenching simulations were performed in order to check the transferability of the potentials. The antifluorite Be2C structure is well described by the Be–C potential and the hydrocarbon interactions are modelled by the established Brenner potentials.