Effect of plutonium doping on radiation damage in zirconolite: A computer simulation study
Effect of plutonium doping on radiation damage in zirconolite: A computer simulation study
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DOI：
10.1016/j.jnucmat.2013.09.036
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发表时间：
2014-01-01
影响因子：
3.1
通讯作者：
Owens, Scott L.
中科院分区：
文献类型：
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作者：
Foxhall, Henry R.;Travis, Karl P.;Owens, Scott L.
我们提出了广泛的分子动力学（MD）模拟的α-反冲辐射损伤的范围内的结晶锆英石，CaZrTi 2 O 7的结果。我们研究的系统包括纯锆英石，我们使用它作为参考材料和有史以来第一次模拟的损伤钚掺杂锆英石，其中钚掺杂到材料中的两个M1位点，即（Ca0.7Pu0（3））ZrTi 2 O 7和Ca（Zr0.7Pu0（3））（Ti1.7Fe0.3）O-7。我们的目标是确定的程度所造成的局部损伤的钚初级撞击原子（PKA）与晶格相互作用。反冲能量高达34.7千电子伏已被模拟。损伤的特点是使用一些分析工具，包括：网站特定的径向分布函数;缺陷统计;和非球面参数在退火过程中的不同时间。我们的研究结果表明，有很多信息可以通过使用新的辐射损伤分析技术。此外，我们发现列入锕系元素的辐射损伤模拟可以显着增加观察到的损害程度，并应仔细考虑在未来的辐射损伤行为时，描述。(C)2013 Elsevier B. V.保留所有权利。
We present the results of extensive Molecular Dynamics (MD) simulations of alpha-recoil radiation damage in a range of crystalline zirconolites, CaZrTi2O7. Our studied systems include pure zirconolite, which we use as a reference material and the first ever simulations of damage in Pu-doped zirconolite, where plutonium is doped onto both of the M1 sites in the material, i.e. (Ca0.7Pu0 (3))ZrTi2O7 and Ca(Zr0.7Pu0 (3))(Ti1.7Fe0.3)O-7. Our goal was to determine the extent of local damage caused by a plutonium primary knock on atom (PKA) interacting with the crystal lattice. Recoil energies of up to 34.7 keV have been simulated. The damage is characterised using a number of analysis tools including: site specific radial distribution functions; defect statistics; and the asphericity parameter at various times during the annealing process. Our results show that there is much information to be gained by the use of novel techniques for radiation damage analysis. Also, we show inclusion of actinides in radiation damage simulations can significantly increase the extent of damage observed and should be considered carefully when describing radiation damage behaviour in future. (C) 2013 Elsevier B.V. All rights reserved.