项目名称: 第一性原理方法研究铀氮化合物的腐蚀防护性能
项目编号: No.51201026
项目类型: 青年科学基金项目
立项/批准年度: 2013
项目学科: 金属材料学科
项目作者: 聂锦兰
作者单位: 电子科技大学
项目金额: 25万元
中文摘要: 本研究计划拟采用第一性原理方法并结合分子动力学探讨两种铀氮化合物的氧化腐蚀防护性能及其微观机理。我们将通过研究氧气在铀氮化合物表面的吸附,解离及扩散过程,从几何结构,能量特征及电子性质等方面加深对氧气与铀氮化合物相互作用的特征及本质的认识,从而为铀设计最为优化的腐蚀防护改性层提供理论思路。此外,我们拟通过考虑水与氧气共存于铀氮化合物表面的情况,探讨湿气环境加速铀氧化腐蚀的机理。对于温度在铀腐蚀防护方面的影响,我们拟通过分子动力学方法,研究氧及氢在不同温度下的扩散行为,初步探讨温度影响腐蚀防护的机理,从而为指导营造最有利的铀使用和储存环境提供理论基础。
中文关键词: 防腐蚀;铀氮化合物;表面吸附;第一性原理;
英文摘要: This proposal will study the corrosion resistance of two types of Uranium Nitrides and the corresponding micromechanisms using the First-principles Method and Molecular Dynamics Simulations. The adsorption,dissociation and diffusion behavior of Oxygen on and in Uranium Nitrides will be studied in detail. By focusing on the structures, the energetics and electronic properties, we will be able to achieve a deep insight into the properties and nature of the interaction between Oxygen and Uranium Nitrides. This is meaningful in directing a rational design of an optimized corrosion resistance layer for Uranium. In order to understand how the moist environment affects the Uranium corrosion resistance, we will also study the co-existence of water and Oxygen on the Uranium Nitrides surfaces, and further investigate the dissociation and diffusion processes of them. Concerning the impact of temperature on the corrosion resistance, we intend to utilize the Molecular Dynamics Simulation to study the diffusion of Oxygen and Hydrogen which dissociated from water. The insight into the mechanism of the temperature impact would be significant as the theoretical groundwork for directing the building of a benefic application and storage environment for Uranium.
英文关键词: Corrossion resistance;Uranium Nitride;Surface adsorption;First-principles;