锕系氮化物作为未来先进核能系统中的重要候选核燃料近年来备受科学界关注.由于锕系元素具有放射性和化学毒性,在实验上开展锕系元素相关的研究工作通常受到诸多条件限制,因此,对锕系氮化物的结构和性能作出前瞻性的理论预测具有重要意义.本文在分析和归纳大量文献的基础上,结合本实验室在锕系氮化物第一性原理计算方面的研究结果,从以下4个方面总结了当前国内外在锕系氮化物理论研究方面的工作进展:理论模拟方法发展、基态电子性质、相变和结构缺陷形成及扩散行为,以期为氮化物燃料的实验研究和应用提供理论参考.另外,本文还归纳了当前锕系氮化物研究中亟需解决的科学问题. Actinide nitride, as an important candidate nuclear fuel in the future advanced nuclear energy system, has drawn much attention from the scientific community in recent years. Due to the radioactive and chemical toxicity of actinides, the experimental research on actinide is usually limited by many conditions. , Which makes a prospective theoretic prediction on the structure and properties of actinide nitrides.This paper, based on the analysis and induction of a large number of literatures, combined with the results of the first-principles calculation of actinide nitrides in our laboratory, The progress of theoretical studies on actinide nitrides at home and abroad is summarized from the following four aspects: the development of theoretical simulation methods, the electronic properties of ground states, the formation and diffusion of phase transitions and structural defects, and the experimental research on nitride fuel Application provides a theoretical reference.In addition, this article also summarizes the current actinide nitride research in the urgent need to solve the scientific problems.