Acta Physica Sinica, Volume. 69, Issue 11, 116202-1(2020)

Molecular dynamics simulation of shock-induced isostructural phase transition in single crystal Ce

Min-Jie Diwu1 and Xiao-Mian Hu2、*
Author Affiliations
  • 1Graduate School, China Academy of Engineering Physics, Beijing 100088, China
  • 2State Key Laboratory of Computational Physics, Beijing Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
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    Figures & Tables(12)
    Density profiles of different loading orientation and strength (up) for t = 80 ps.
    Microstructure of the sample shocked along [111]: (a) All atoms are shown; (b) only non-fcc atoms are shown. Color coding: Green for local fcc atoms; red for hcp; blue for bcc. Dislocations are illustrated with tubes in (b): Green for Shockley partials; deep blue for perfect fcc dislocations; light blue for stair-rod dislocations. up = 150 m·s–1, t = 80 ps.
    Microstructure of the shocked samples. The shock orientation is along (a) [001], (b) and (c) [011], (d) and (e) [111], respectively. Atoms in fcc structure are hidden in (c) and (e).up = 200 m·s–1, t = 80 ps.
    Shock Hugoniot for single crystal Ce: (a) Shock speed vs. piston velocity; (b) pressure vs. particle velocity. Experimental data is cited from Ref.[20]. The symbol in (b) represents the statistical standard error.
    Pressure profile for each loading orientation at up = 200 m·s–1 and t = 80 ps.
    Temperature-pressure condition of shock-induced and hydrostatic phase transition.
    Radial distribution function of the sample before and after the shocks.
    Phase boundary of shock induced transition. Shock orientation: (a) [001]; (b) [011]; (c) [111]. The atoms of fcc structure with larger atomic volume are hidden.up = 200 m·s-1, t = 80 ps.
    Microstructure of the sample after phase transition shock along [001] with listed piston velocity: (a) up[001] = 150 m·s–1; (b) up[001] = 200 m·s–1; (c) up[001] = 250 m·s–1; (d) up[001] = 300 m·s–1; (e) up[001] = 400 m·s–1; (f) up[001] = 500 m·s–1.
    Comparison of the energy along tetragonal deforma-tion path (atomic volume preserved) and the path of constant a.
    • Table 1. Parameters of single crystal Ce sample for MD simulation.

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      Table 1. Parameters of single crystal Ce sample for MD simulation.

      加载 晶向 x轴晶向及 尺寸/nm y轴晶向及 尺寸/nm z轴晶向及 尺寸/nm 模型 原子数
      [001][100][010][001]5.00×106
      25.825.8255.5
      [011][100]$ [0 1 \bar1] $[011]4.83×106
      25.825.5251.9
      [111]$ [\bar1 \bar1 2] $$ [1 \bar1 0] $[111]4.88×106
      25.925.6253.7
    • Table 2.

      Fraction for each type of microstructure (analyzed with PTM algorithm) in the part after phase transition shock along [001] (%).

      [001]晶向加载相变波后区域微结构组分(依据PTM分析)(%)

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      Table 2.

      Fraction for each type of microstructure (analyzed with PTM algorithm) in the part after phase transition shock along [001] (%).

      [001]晶向加载相变波后区域微结构组分(依据PTM分析)(%)

      up[001] /m·s–1150200250300400500
      fcc66.144.124.611.82.10.4
      bcc30.151.671.484.996.197.4
      其他3.84.84.03.31.82.2
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    Min-Jie Diwu, Xiao-Mian Hu. Molecular dynamics simulation of shock-induced isostructural phase transition in single crystal Ce[J]. Acta Physica Sinica, 2020, 69(11): 116202-1

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    Paper Information

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    Received: Mar. 2, 2020

    Accepted: --

    Published Online: Dec. 2, 2020

    The Author Email:

    DOI:10.7498/aps.69.20200323

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