钚固体材料理论研究进展

Progress in Theoretical Research on Plutonium-Based Solid-State Materials

钚是元素周期表中最为复杂的元素，呈现出众多奇异的性质，准确理解其电子结构己成为凝聚态物理的一个挑战．此外。钚会发生化学老化和物理老化，使得其材料性能随时间而变化，准确获得材料性能的演化规律对于钚的实际使用具有重要的价值．本文综述了国内外在钚固体材料的理论研究进展，重点是金属钚及其化合物的电子结构第一性原理计算以及钚自辐照损伤的原子尺度模拟，比较了不同的理论方法在钚固体材料计算上的适用性，为今后深入开展钚固体材料的理论研究提出了若干指导思路．

As the most complex element, plutonium and its compounds have long been intensively studied and a large number of remarkable scientific breakthroughs have been reported frequently in the literature. However, modern-clay problems concerning plutonium involve predicting its properties under long-term aging in storage environments. Because of its high chemical activity and strong a radioactive decay, plutonium is vulnerable to chemical and physical aging, which can produce macroscopic effects such as surface corrosion, swelling, and degradation of its mechanical properties. Unfortunately, plutonium is one of the most unusual metals and even the most extensively studied plutonium phase diagram, electronic structure and surface structure have been controversial to date. Therefore, developing a predictive aging model for plutonium is a major goal for many laboratories internationally. Such predictions require multi-scale modeling, which until now has not existed. In this paper, progress in theoretical investigations on plutonium, especially first-principles calculations of its electronic structure and atomic-scale simulation of self-radiation damage, is briefly reviewed. Moreover, the feasibility of various density functional theory （DFT） calculations and atomic-scale simulation methods used in plutonium-based solid-state materials studies is discussed. Finally, future directions in this research field are presented.