摘要 : Analytical bond-order potentials for beryllium, beryllium carbide and beryllium hydride arepresented. The reactive nature of the formalism makes the potentials suitable for simulations ofnon-equilibrium processes such as plasma—wa... 展开 Analytical bond-order potentials for beryllium, beryllium carbide and beryllium hydride arepresented. The reactive nature of the formalism makes the potentials suitable for simulations ofnon-equilibrium processes such as plasma—wall interactions in fusion reactors. The Be andBe—C potentials were fitted to ab initio calculations as well as to experimental data of severaldifferent atomic configurations and Be—H molecule and defect data were used in determiningthe Be—H parameter set. Among other tests, sputtering, melting and quenching simulationswere performed in order to check the transferability of the potentials. The antifluorite Be_2Cstructure is well described by the Be—C potential and the hydrocarbon interactions are modelledby the established Brenner potentials. 收起