金属锆原子氧辐照损伤的分子动力学研究

Due to the outstanding properties of the zirconium metal, it is now considered as one promising candidate of the space material. While applied on the spacecraft operating in the low earth orbit (LEO), we need to consider the influence of the atomic oxygen induced by the special space environment. In this application, we plan to investigate the irradiation damage of zirconium metal under the atomic oxygen irradiation and in the specific temperature region of the LEO environment using molecular dynamics simulations. The atomic oxygen behaviors after irradiating to the zirconium surface will be studied and the forming and properties of the oxidation layer as well. We will also simulate the dynamic process of defects formation due to atomic oxygen in zirconium and investigate the defects property and their evolution with time. Finally, we will study the interactions of atomic oxygen in zirconium with defects. It is believed that all the above research could provide important theoretical references for studying the anti-irradiation property of zirconium as the space material.

金属锆由于其优异的性能指标，成为当前十分有潜力的航天候选材料，而将其应用到低轨道航天器上时，应充分考虑特殊空间环境带来的原子氧对锆材料的影响。本项目对于在低轨道环境的原子氧辐照条件以及特定温度环境下，金属锆材料的辐照损伤进行深入研究。拟采用分子动力学方法，对原子氧辐照到锆表面后的一系列行为以及表面氧化层的形成过程和性质进行系统研究。另外对锆中存在的氧原子所导致的缺陷的产生过程、缺陷特性及其随时间演化进行系统探索，并对原子氧与锆中缺陷的相互作用进行深入分析。本项目将为锆作为航天材料的抗原子氧辐照性能提供重要的理论参考依据。

金属锆由于其优异的性能指标，成为当前十分有潜力的航天候选材料，而将其应用到低轨道航天器上时，应充分考虑特殊空间环境带来的原子氧对锆材料的影响。本项目采用分子动力学方法,对于在低轨道环境的原子氧辐照条件以及特定温度环境下，金属锆材料的辐照损伤进行深入研究。首先通过分析与比较确定了适合的势函数，并对体系的基本性质进行验证。而后采用第一性原理与分子动力学结合的方法对原子氧辐照到锆表面后的一系列行为进行了系统研究。我们对锆中氧原子辐照所导致的缺陷的产生过程、缺陷特性及其随时间演化进行了系统探索，并对原子氧与锆中缺陷的相互作用进行深入分析。本项目将为锆作为航天材料的抗原子氧辐照性能提供重要的理论参考依据。