Ab-initio calculations of fission product diffusion on graphene
Ab-initio calculations of fission product diffusion on graphene
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DOI：
10.1016/j.jnucmat.2020.152123
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发表时间：
2020-05-01
影响因子：
3.1
通讯作者：
Mouratidis, Pavlos
中科院分区：
文献类型：
--
作者：
McHugh, James G.;Jolley, Kenny;Mouratidis, Pavlos
清楚地了解各种杂质的扩散行为对于使用石墨作为屏蔽材料的核反应堆的建造和安全运行至关重要。作为深入了解这一重要问题的一种手段，我们使用密度泛函理论（DFT）检查了石墨烯上各种最常见核裂变产物的键合、活化能和结构特性，说明了不同物质的键合和离子输运的伴随机制，以及在块状石墨中形成纳米级团簇的趋势。使用交换相关函数的各种近似值进行了模拟，并且在吸附和活化能的背景下讨论了函数选择的相对重要性。最后，我们的计算结果与相关实验结果进行了比较，使我们能够得出一些关于更大长度和时间尺度下可能的传输机制的结论。 (c) 2020 作者。由 Elsevier B.V 出版。这是一篇基于 CC BY 许可证 (http://creativecommons.org/licenses/by/4.0/) 的开放获取文章。
A clear understanding of the diffusive behaviour of a wide variety of impurities is essential for the construction and safe operation of the class of nuclear reactors which employ graphite as a shielding material. As a means of gaining insight into this important problem, the bonding, activation energy and structural properties of a variety of the most common nuclear fission products on graphene have been examined using Density Functional Theory (DFT), illustrating the attendant mechanisms of bonding and ionic transport of the different species, as well as the tendency to form nanoscale clusters in bulk graphite. Simulations have been conducted using a variety of approximations to the exchange-correlation functional, and the relative importance of functional choice is discussed in the context of the adsorption and activation energies. Finally, our calculations are compared to the relevant experimental results, allowing us to draw some conclusions about the likely transport mechanisms at larger length and time scales. (c) 2020 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).