Abstract Ion beams delivered by particle accelerators are routinely used to emulate harsh, radiative environments and they also constitute the foundations of the modern microelectronics industry. To characterize irradiated materials, numerous experimental and computational techniques can be implemented, but it is extremely difficult to effectively intertwine them, and to compare the associated data. In the present work, we present an integrated, experimental and computational approach that uses a same set of molecular dynamics simulations to generate signals of Rutherford backscattering spectrometry in channelling condition and X-ray diffraction, with UO2 as a test-case material. From these signals, parameters to monitor the damage level are computed, compared and confronted with experimental data. Although the evolution of the strain and disordering kinetics obtained by simulations differ on an absolute scale from those obtained experimentally (a discrepancy inherent to the method used to generate the atomic-scale data), a very good relative agreement is obtained, which demonstrates the validity of the approach, hence providing a new tool for the fine study of irradiation effects in materials.

中文翻译：

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基于组合 RBS 通道和 X 射线衍射原子尺度建模的应变和无序动力学分析

摘要 粒子加速器发射的离子束通常用于模拟恶劣的辐射环境，它们也构成了现代微电子工业的基础。为了表征受辐照材料，可以实施许多实验和计算技术，但将它们有效地交织在一起并比较相关数据是极其困难的。在目前的工作中，我们提出了一种集成的实验和计算方法，该方法使用一组相同的分子动力学模拟来生成通道条件和 X 射线衍射中卢瑟福背散射光谱的信号，其中 UO2 作为测试案例材料。从这些信号中，可以计算、比较和面对实验数据来监测损坏水平的参数。