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Density function calculations of properties and phase transition of δ-Pu under high pressure
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Affiliation:

Rocket Force University of Engineering,Xi’an,Rocket Force University of Engineering,Xi’an,State Key Lab of High Temperature Gas Dynamics,Institute of Mechenicals,Chinese Academic of Science

Clc Number:

O641

Fund Project:

The National Natural Science Foundation of China (General Program, Key Program, Major Research Plan)

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    Abstract:

    The lattice constants, cohesive energy, mechanical property and electronic structure of δ-Pu at ground state and high pressure are calculated by a plane wave pseudo-potential method within the framework of density function theory. It shows that δ-Pu is unstable under high pressure and the phase transition happens at about 10GPa, besides, its structural stability decreases with the increase of pressure. The calculated electronic structures indicate that the bonding abilities of 5f and 6d electrons enhance, while the sp hybridization weakens with the increase of pressure. The change of bonding effect caused by the increase of pressure reveals the electronic mechanism of pressure-induced phase transition of δ-Pu.

    Reference
    [1]Wick O J. Plutonium Handbook—A Guide to the Technology[M]. New York, London, Paris: 1967.
    [2]S?derlind P, Klepeis J E. Physical Review B[J], 2009, 79(10): 104110.
    [3]Ao Bingyun(敖冰云), Ye Xiaoqiu(叶小球), Chen Piheng(陈丕恒). Acta Phys.-Chim. Sin.(物理化学学报)[J], 2015(Suppl.):3.
    [4]Bouchet J, Siberchicot B, Jollet F, et al. J. Phys.: Condens. Matter[J], 2000: 1723.
    [5]Shorikov A O, Lukoyanov A V, Korotin M A, et al. Physical Review B[J], 2005, 72(2): 024458.
    [6]Sadigh B, Wolfer W G. Physical Review B[J], 2005, 72(20): 205122.
    [7]Li Rusong(李如松), He Bin(何彬), Li Gang(李刚), et al. Acta Phys.-Chim. Sin.(物理化学学报)[J],2015,(Suppl.):75.
    [8]Liu Benqiong(刘本琼), Xie Lei(谢雷), Duan Xiaoxi(段晓溪), et al. Acta Phys. Sin.(物理学报)[J], 2013, 62(17): 176104.
    [9]Yang Xiaocui(杨晓翠), Zhao Yanhui(赵衍辉), Luo Xiangyi(罗香怡), et al. Chinese Journal of High Pressure Physics(高压物理学报)[J], 2014, 28(5): 545.
    [10]Zhai Dong(翟东), Wei Zhao(韦昭), Feng Zhifang(冯志芳), et al. Acta Phys. Sin.(物理学报)[J], 2014, 63(20): 206501.
    [11]Tan Xin(谭心), Mu Qingge(穆庆鸽), Wang Yangyang(王洋洋), et al. Journal of Atomic and Molecular Physics(原子与分子物理学报)[J],2016, 32(3): 473.
    [12]Sang D D, Wang Q L, Han C, et al. Chin. Phys. B[J], 2015, 24(7): 077104.
    [13]Vanderbilt D. Physical Review B[J], 1990, 41: 7892.
    [14]Fisher T H, Almolf J. J. Phys. Chem.[J], 1992, 96: 9768.
    [15]Li Rusong(李如松), He Bin(何彬), Xu Peng(许鹏), et al. Atomic Energy Science and Technology(原子能科学技术)[J], 2014, 48(Suppl.): 43.
    [16]Huang Z W, Zhao Y H, Hou H, et al. J. Cent. South Univ.[J], 2012, 19:1478.
    [17]Hu J Q, Xie M, Zhang J M, et al. Rare Metal Materials and Engineering[J], 2015, 44(11): 2677.
    [18]Li Guanxing(李冠兴), Wu Sheng(武胜). Nuclear Fuel(核燃料)[M].Beijing: Chemical Industry Press, 2007: 178.
    [19]Fu Li(傅利), Zhao Yuhong(赵宇宏), Yang Xiaomin(杨晓敏), et al. Rare Metal Materials and Engineering(稀有金属材料与工程)[J], 2014, 43(11): 2733.
    [20]Guo Yu(郭宇). First Principles Study on Hydrogen Embrittlement of Ni-Al Intermetallic Compounds[D].Harbin: Harbin University of Science and Technology, 2015: 22.
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[Zhu Yuanjiang, Gao Yunliang, Li Jinping. Density function calculations of properties and phase transition of δ-Pu under high pressure[J]. Rare Metal Materials and Engineering,2018,47(5):1503~1508.]
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History
  • Received:May 17,2016
  • Revised:January 05,2017
  • Adopted:February 21,2017
  • Online: June 08,2018