Acta Phys. -Chim. Sin. ›› 2015, Vol. 31 ›› Issue (Suppl): 3-13.doi: 10.3866/PKU.WHXB2014Ac01

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

AO Bing-Yun, YE Xiao-Qiu, CHEN Pi-Heng   

  1. Science and Technology on Surface Physics and Chemistry Laboratory, P. O. Box 718-35, Mianyang 621907, Sichuan Province, P. R. China
  • Published:2015-05-20
  • Contact: AO Bing-Yun
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21371160, 11305147, 21401173, 11404299), National High-Tech Research and Development Program of China (863) (SQ2015AA0100069), and Foundation of President of China Academy of Engineering Physics (2014-1-58).


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 α 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.

Key words: Plutonium, Actinides, Strongly-correlated electronic system, Electronic structure, Density functional theory, Atomic-scale simulation