面向腐蚀等服役环境需求，采用第一性原理计算方法，建立非晶纳米晶材料设计体系，满足服役性能需求。主要以非晶形成能力较强的Al-Ni合金体系为主，Ti、Zr、Y、Co等微量元素调控为辅助，利用第一性原理仿真计算Al-Ni合金体系的玻璃转变温度、扩散系数、径向分布函数、配位数等参数，分析不同元素对体系结构的影响，优化高非晶含量体系。

To meet the service performance requirements of corrosion and other service environments, a first principles calculation method is adopted to establish a design system for amorphous nanocrystalline materials. The glass transition temperature, diffusion coefficient, radial distribution function, coordination number and other parameters of the Al Ni alloy system are calculated by first principles simulation, mainly based on the Al Ni alloy system with strong amorphous forming ability, assisted by the control of trace elements such as Ti, Zr, Y, Co, etc., and the influence of different elements on the system structure is analyzed to optimize the system with high amorphous content.