Interatomic potentials for the Be–C–H system

Abstract

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 Be(2)C structure is well described by the Be-C potential and the hydrocarbon interactions are modelled by the established Brenner potentials.

Absorption and diffusion of beryllium in graphite, beryllium carbide formation investigated by density functional theory

“…[6][7][8] From a theoretical point of view, very little is known about the mechanisms of formation of beryllium carbide and its properties. Molecular Dynamic (MD) simulations were already conducted about the sputtering mechanisms of Be 2 C. 9,10 Simulations with the 3D Monte-Carlo code ERO are also reported, with the aim to reproduce the mitigation effect of sputtering properties induced by mixed Be/C material. 11,12 However, the mechanism of formation of Be 2 C remains unknown; it is just parameterized in ERO as a characteristic time s B/C for Be 2 C formation, which is fitted to reproduce at best the experimental results.…”

Ab initio study of many-body decomposition of the interaction energy in small beryllium clusters

“…We are thus using an IE decomposition approach, introduced and best suited for noncovalent complexes analysis, for chemically quite different systems. Let us recall, that the cohesive energy in Be 2 is about 0.057 eV/atom contrasting with much higher cohesive energy in the bulk phase ranging from 2.3 to 3.6 eV/atom depending on the crystal structure (see the comparison of experimental [14] and theoretical results by Björkas and coworkers [7]). …”

Improvement of surface processes modelling in the ERO code

“…In any case, a prerequisite for this work is that the interaction potentials between beryllium and all involved species -including beryllium itself -are available, see Ref. [4]. MD data TRIM data Fig.…”

“…The progress in generating similar data for other ITER-relevant material combinations is reported in Ref. [4].…”