Interatomic potentials for the Be-C-H system
Interatomic potentials for the Be-C-H system
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DOI：
10.1088/0953-8984/21/44/445002
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发表时间：
2009-11-04
影响因子：
2.7
通讯作者：
Erhart, P.
中科院分区：
文献类型：
--
作者：
Bjorkas, C.;Juslin, N.;Erhart, P.
给出了铍、碳化铍和氢化铍的键级解析势。的形式主义的反应性质，使潜力适合于非平衡过程，如聚变反应堆中的等离子体壁相互作用的模拟。Be和Be-C势被拟合到从头计算以及几种不同原子构型的实验数据，Be-H分子和缺陷数据被用于确定Be-H参数集。在其他测试中，进行溅射、熔化和淬火模拟，以检查电势的可转移性。反萤石的Be 2C结构是很好地描述了Be-C势和烃的相互作用是由建立Brenner势建模。
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.