论文标题
肌动剂和灯笼二氧化物晶格扩张机制，具有缺陷向内生长
Actinide and Lanthanide Dioxide Lattice Dilatation Mechanisms with Defect Ingrowth
论文作者
论文摘要
通过分子动力学仿真方法对α粒子辐照的单晶等氧化物晶格（CMO2，AMO2，CEO2，UO2，NPO2，PUO2，THO2）进行建模。晶格参数随着IFP阳离子缺陷的指数增加而变化。这些数据与可用的晶格参数变化与α粒子剂量实验的变化兼容。前后峰围绕辐照氧化物阳离子阳离子径向分布功能的主峰出现，该峰值分别表明障碍物和失真类型缺陷。检查了晶格扩张对阻塞型阳离子缺陷数量的依赖性。在先前的研究中，发现阻塞型铀缺陷直接导致UO2晶格肿胀，并且它们之间存在线性关系。还确定该线性方程在低缺陷浓度下具有两个不同的斜率。在本文中，发现这些现象不是UO2特有的，并且适用于此处研究的所有氟酸盐结构化的乙酰乙酰基和灯笼二氧化物。这些发现提供了有关更一般法律的存在的线索。
α-particle irradiated single-crystal isostructural oxide lattices (CmO2, AmO2, CeO2, UO2, NpO2, PuO2, ThO2) were modeled by molecular dynamics simulation method. Lattice parameter changes with IFP cation defects displayed exponential increases. These data were compatible with the available lattice parameter changes with α-particle dose experiments. Pre- and post- peaks emerged around principal peaks of irradiated oxide cation-cation radial distribution functions, which indicate obstruction and distortion type defects, respectively. Dependence of lattice dilatations on the number of obstruction type cation defects was examined. In a previous study, obstruction type uranium defects were found to be directly responsible for the UO2 lattice swelling and there was a linear relationship between them. It was also determined that this linear equation has two different slopes at low and high defect concentrations. In this paper, it was found that these phenomena were not specific to UO2 and applicable to all fluorite-structured actinide and lanthanide dioxides studied here. These findings provide clues about the existence of more general law.
