Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation
Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation
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DOI：
10.1016/j.jnucmat.2015.02.026
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发表时间：
2015-07
影响因子：
3.1
通讯作者：
M. Bertolus;M. Freyss;B. Dorado;G. Martin;K. Hoang;S. Maillard;Richard Skorek;P. Garcia;C. Valot;A. Chartier;L. Brutzel;Paul C. M. Fossati;R. Grimes;D. Parfitt;C. L. Bishop;S. Murphy;M. Rushton;D. Staicu;E. Yakub;S. Nichenko;M. Krack;Fabien Devynck;Raoul Ngayam-Happy;K. Govers;C. Deo;R. Behera
中科院分区：
文献类型：
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作者：
M. Bertolus;M. Freyss;B. Dorado;G. Martin;K. Hoang;S. Maillard;Richard Skorek;P. Garcia;C. Valot;A. Chartier;L. Brutzel;Paul C. M. Fossati;R. Grimes;D. Parfitt;C. L. Bishop;S. Murphy;M. Rushton;D. Staicu;E. Yakub;S. Nichenko;M. Krack;Fabien Devynck;Raoul Ngayam-Happy;K. Govers;C. Deo;R. Behera
本文综述了在F-BRIDGE欧洲计划期间在原子尺度上对二氧化铀中缺陷和裂变气体输运性质的研究，以及将结果从原子尺度转移到介观尺度模型的研究（2008-2012）。我们首先介绍了用于研究辐照下铀氧化物燃料的中尺度模型，特别是用于模拟UO_2中缺陷和裂变气体行为的团簇动力学和动力学Monte Carlo方法，以及这些模型的参数。其次，我们简要介绍了原子尺度的方法，即电子结构计算和经验势方法。然后，我们展示了使用这些原子尺度方法的中尺度模型所需数据的计算结果。最后，我们总结了原子和介观尺度之间的联系，列出了在原子尺度上计算的数据，这些数据将被用作中尺度modelling.Despite特定的困难，在燃料材料的描述，在F-BRIDGE中获得的结果表明，原子尺度的建模方法现在已经足够成熟，以获得精确的数据，以饲料更高的尺度模型，并帮助解释核燃料的实验。这些方法带来了有价值的见解，特别是形成，结合和迁移能量的点和扩展的缺陷，裂变产物的本地化，掺入能量和迁移途径，辐射诱导过程的基本机制。这些研究为研究燃料行为中涉及的其他重要现象开辟了道路，特别是热化学和热机械性能及其在堆中的演变、复杂的微观结构以及更复杂的燃料。
This article presents a synthesis of the investigations at the atomic scale of the transport properties of defects and fission gases in uranium dioxide, as well as of the transfer of results from the atomic scale to models at the mesoscopic scale, performed during the F-BRIDGE European project (2008–2012).We first present the mesoscale models used to investigate uranium oxide fuel under irradiation, and in particular the cluster dynamics and kinetic Monte Carlo methods employed to model the behaviour of defects and fission gases in UO2, as well as the parameters of these models. Second, we describe briefly the atomic scale methods employed, i.e. electronic structure calculations and empirical potential methods. Then, we show the results of the calculation of the data necessary for the mesoscale models using these atomic scale methods. Finally, we summarise the links built between the atomic and mesoscopic scale by listing the data calculated at the atomic scale which are to be used as input in mesoscale modelling.Despite specific difficulties in the description of fuel materials, the results obtained in F-BRIDGE show that atomic scale modelling methods are now mature enough to obtain precise data to feed higher scale models and help interpret experiments on nuclear fuels. These methods bring valuable insight, in particular the formation, binding and migration energies of point and extended defects, fission product localization, incorporation energies and migration pathways, elementary mechanisms of irradiation induced processes. These studies open the way for the investigation of other significant phenomena involved in fuel behaviour, in particular the thermochemical and thermomechanical properties and their evolution in-pile, complex microstructures, as well as of more complex fuels.