Björkas C, Juslin N, Timko H, Vörtler K, Nordlund K, Henriksson K, Erhart P
EURATOM-Tekes, Department of Physics, University of Helsinki, PO Box 43, FI-00014, Finland.
J Phys Condens Matter. 2009 Nov 4;21(44):445002. doi: 10.1088/0953-8984/21/44/445002. Epub 2009 Oct 5.
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.
本文给出了铍、碳化铍和氢化铍的分析键序势。该形式体系的反应性使得这些势适用于非平衡过程的模拟，如聚变反应堆中的等离子体-壁相互作用。铍和铍-碳势通过从头算计算以及几种不同原子构型的实验数据进行拟合，并且在确定铍-氢参数集时使用了氢化铍分子和缺陷数据。在其他测试中，进行了溅射、熔化和淬火模拟，以检验这些势的可转移性。铍-碳势很好地描述了反萤石结构的碳化铍，并且通过已确立的布伦纳势对碳氢相互作用进行建模。
