Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang, 621900, China.
School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, 610054, China.
Sci Rep. 2017 Jun 15;7(1):3621. doi: 10.1038/s41598-017-03827-1.
In this study, an ab initio molecular dynamics method is employed to investigate the response behavior of α-AlO to low energy irradiation. Different from the previous experiments, our calculations reveal that the displacements of oxygen dominate under electron irradiation and the created defects are mainly oxygen vacancy and interstitial. The experimental observation of the absorption peaks appearing at 203, 233 and 256 nm for α-AlO under electron irradiations should be contributed by the oxygen defects and these defects will reduce the transmittance of α-AlO, which agrees well with the very recent experiment. This study demonstrates the necessity to reinvestigate the threshold displacement energies of α-AlO, and to introduce recombination center for oxygen defects to improve its optical properties and performance under radiation environment.
在这项研究中，采用了从头算分子动力学方法来研究α-AlO 对低能辐照的响应行为。与以前的实验不同，我们的计算表明，在电子辐照下，氧的位移占主导地位，并且产生的缺陷主要是氧空位和间隙。在电子辐照下，α-AlO 出现 203、233 和 256nm 吸收峰的实验观察应该归因于氧缺陷，这些缺陷会降低α-AlO 的透过率，这与最近的实验结果非常吻合。这项研究表明，有必要重新研究α-AlO 的阈位移能，并引入氧缺陷的复合中心，以改善其在辐射环境下的光学性能和性能。
