Citation: AO Bing-Yun, YE Xiao-Qiu, CHEN Pi-Heng. Progress in Theoretical Research on Plutonium-Based Solid-State Materials[J]. Acta Physico-Chimica Sinica, ;2015, 31(S1): 3-13. doi: 10.3866/PKU.WHXB2014Ac01 shu

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

1.
Science and Technology on Surface Physics and Chemistry Laboratory, P. O. Box 718-35, Mianyang 621907, Sichuan Province, P. R. China

Corresponding author: AO Bing-Yun,
Fund Project: 国家自然科学基金(21371160, 11305147, 21401173, 11404299) (21371160, 11305147, 21401173, 11404299) 国家高技术研究发展计划项目(863) (SQ2015AA0100069) (863) (SQ2015AA0100069)中国工程物理研究院院长基金(2014-1-58)资助项目 (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.
- Plutonium,
- Actinides,
- Strongly-correlated electronic system,
- Electronic structure,
- Density functional theory,
- Atomic-scale simulation
1. [1]
  (1) Wang, D. Q.; Su, J.; Wu, J. Y.; Li, J.; Chai, Z. F. Radiochim. Acta 2014, 102, 13.
2. [2]
  (2) Wang, D. Q.; van Gunsteren, W. F. Prog. Chem. 2011, 23, 1566. [王东琪, van Gunsteren, W. F. 化学进展, 2011, 23, 1566.]
3. [3]
  (3) Liu, W. J. Prog. Chem. 2007, 19, 833. [刘文剑. 化学进展, 2007, 19, 833.]
4. [4]
  (4) Chen, P. H.; Lai, X. C.; Wang, X. L. Prog. Chem. 2011, 23, 2316. [陈丕恒, 赖新春, 汪小琳. 化学进展, 2011, 23, 2316.]
5. [5]
  (5) Moore, K. T.; Laan, G. V. Rev. Mod. Phys. 2009, 81, 235. doi: 10.1103/RevModPhys.81.235
6. [6]
  (6) Proceeding of the International Conferences "Plutonium Future- The Science", American Institute of Physics, 1997, 2000, 2003, 2006, 2008, 2010, 2012, 2014.
7. [7]
  (7) Cooper, N. G. Challenges in Plutonium Science; Los Alamos National Laboratory: Los Alamos, New Mexico, USA, 2000.
8. [8]
  (8) Albers, R. C. Nature 2001, 410, 759. doi: 10.1038/35071205
9. [9]
  (9) Söderlind, P.; Kotliar, G.; Haule, K. MRS Bull. 2010, 35, 883. doi: 10.1557/mrs2010.715
10. [10]
  (10) Zinkle, S. J.; Was, G. S. Acta Mater. 2013, 61, 735. doi: 10.1016/j.actamat.2012.11.004
11. [11]
  (11) Wen, X. D.; Martin, R. L.; Henderson, T. M.; Scuseria, G. E. Chem. Rev. 2013, 113, 1063.
12. [12]
  (12) Zhang, P.; Wang, B. T.; Zhao, X. G. Phys. Rev. B 2010, 82, 144110. doi: 10.1103/PhysRevB.82.144110
13. [13]
  (13) Dai, X.; Savrasov, S. Y.; Kotliar, G.; Migliori, A. Science 2003, 300, 953. doi: 10.1126/science.1083428
14. [14]
  (14) Wong, J.; Krisch, M.; Farber, D. L. Science 2003, 301, 1078. doi: 10.1126/science.1087179
15. [15]
  (15) Shim, J. H.; Haule, K.; Kotliar, G. Nature 2007, 446, 513. doi: 10.1038/nature05647
16. [16]
  (16) Zhu, J. X.; Albers, R. C.; Haule, K.; Kotliar, G.; Wills, J. M. Nat. Commun. 2013, 4, 2644.
17. [17]
  (17) Baskes, M. I. Phys. Rev. B 2000, 62, 15532. doi: 10.1103/PhysRevB.62.15532
18. [18]
  (18) Valone, S. M.; Baskes, M. I.; Martin, R. L. Phys. Rev. B 2006, 73, 214209. doi: 10.1103/PhysRevB.73.214209
19. [19]
  (19) Wirth, B. D.; Schwartz, A. J.; Fluss, M. J. MRS Bull. 2001, 26, 679. doi: 10.1557/mrs2001.177
20. [20]
  (20) Robinson, M.; Kenny, S. D.; Smith, R.; Storr, M. T.; McGee, E. Nucl. Instr. Meth. Phys. Res. B 2009, 267, 2967. doi: 10.1016/j.nimb.2009.06.113
21. [21]
  (21) Ao, B. Y.; Chen, P. H.; Shi, P.; Wang, X. L.; Hu, W. Y.; Wang, L. Commun. Comput. Phys. 2012, 4, 1205.
22. [22]
  (22) Dremov, V. V.; Sapozhnikov, F. A.; Samarin, S. I.; Modestov, D. G.; Chizhkova, N. E. J. Alloy. Compd. 2007, 444-445, 197.
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沈阳化工大学材料科学与工程学院沈阳 110142