混合氧化物（MOX）核燃料的原子间势
Interatomic potentials for mixed oxide (MOX) nuclear fuels
摘要：
我们将最近发展的UO_{2}的原子间相互作用势推广到混合氧化物燃料系统（U，Pu，Np）O_{2} .我们这样做是通过拟合对一个广泛的数据库的从头计算结果，以及实验测量。这些相互作用的各种混合环境以外的拟合域的适用性也进行了评估。所采用的形式主义，使这些潜力适用于所有的原子间的距离，而不需要任何模糊的样条到公认的短程齐格勒-比尔萨克-利特马克通用对潜力。因此，我们希望这些是可靠的潜力进行损伤模拟（和分子动力学模拟一般）在核燃料的各种成分的所有相关的原子碰撞能量。
英文摘要：
We extend our recently developed interatomic potentials for UO_{2} to the mixed oxide fuel system (U,Pu,Np)O_{2}. We do so by fitting against an extensive database of ab initio results as well as to experimental measurements. The applicability of these interactions to a variety of mixed environments beyond the fitting domain is also assessed. The employed formalism makes these potentials applicable across all interatomic distances without the need for any ambiguous splining to the well-established short-range Ziegler-Biersack-Littmark universal pair potential. We therefore expect these to be reliable potentials for carrying out damage simulations (and Molecular Dynamics simulations in general) in nuclear fuels of varying compositions for all relevant atomic collision energies.
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