钚固体材料理论研究进展 - acta phys chim sin - 北京大学.pdfVIP

物理化学学报(Wuli Huaxue Xuebao) May Acta Phys. -Chim. Sin. 2015, (Suppl.), 3-13 3 [Review] doi: 10.3866/PKU.WHXB2014Ac01 钚固体材料理论研究进展 * 敖冰云 叶小球 陈丕恒 (表面物理与化学重点实验室, 绵阳市718 信箱35 分箱, 四川绵阳621907) 摘要: 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已成为凝聚态物理 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. 关键词: 钚; 锕系元素; 强关联电子体系; 电子结构; 密度泛函理论; 原子尺度模拟 中图分类号: O641 Progress in Theoretical Research on Plutonium-Based Solid-State Materials AO Bing-Yun* YE Xiao-Qiu CHEN Pi-Heng (Science and Technology on Surface Physics and Chemistry Laboratory, P. O. Box 718-35, Mianyang 621907, Sichuan Province, P. R. China) Abstract: 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-day problems concerning plutonium involve predicting its properties under long-term aging in storage environments. Because of its high chemical activity and strong αradioactive 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. Unfor