Acta Physica Sinica, Volume. 69, Issue 12, 127801-1(2020)

Phase field simulation of misfit strain manipulating domain structure and ferroelectric properties in PbZr(1–x)TixO3 thin films

Di Liu1,2, Jing Wang1,2, Jun-Sheng Wang1,2, and Hou-Bing Huang1,2、*
Author Affiliations
  • 1School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China
  • 2Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China
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    Figures & Tables(8)
    Schematic of PZT ferroelectric structure: (a) Paraelectric cubic phase; (b) ferroelectric tetragonal phase; (c) ferroelectric orthorhombic phase; (d) ferroelectric rhombohedral phase.
    (a)−(f) Free energy surface of PZT with the decrease of Ti composition (x = 0.8–0.2) at room temperature. Blue and red color represents the minimum and maximum value respectively; (g)−(i) Schematic of double well potential of tetragonal phase (g), mixed phase (h) and rhombohedral phase (i).
    Domain structures of PZT (x = 0.8, x = 0.48, x = 0.2) thin film with different substrate biaxial misfit strain (εsub = 0, εsub = –0.5%, εsub = 0.5%): (a)−(c) Domain structures of PZT (x = 0.8) thin films at εsub = 0, εsub = –0.5%, εsub = 0.5%; (d)−(f) domain structures of PZT (x = 0.48) thin films at εsub = 0, εsub = –0.5%, εsub = 0.5%; (g)−(h) domain structures of PZT (x = 0.2) thin films at εsub = 0, εsub = –0.5%, εsub = 0.5%.
    Hysteresis loops of PZT thin films with three Ti components at different substrate biaxial misfit strains (εsub = ± 0.1%, ± 0.5%, ± 1.0%), and P* and E* are normalized polarization and electric field: (a)−(c) The case of compressive strains; (d)−(f) the case of tensile strains.
    Normalized coercive field (Ec*), saturation polarization (Pr*), and remnant polarization (Ps*) as a function of substrate misfit strain (εsub), where three PZT ferroelectric thin films with x = 0.8, 0.48 and 0.2 Ti component are considered: (a) Coercive field vs. strain; (b) saturation polarization vs. strain; (c) remnant polarization vs. strain.
    (a) Schematic of P-E loop used for energy storage; (b) the energy storage efficiency as a function of substrate misfit strain.
    • Table 1. Corresponding material constants for the Landau free energy, the electrostrictive coefficients of three components PZT thin films.

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      Table 1. Corresponding material constants for the Landau free energy, the electrostrictive coefficients of three components PZT thin films.

      CoefficientsPbZr0.2Ti0.8O3PbZr0.52Ti0.48O3PbZr0.8Ti0.2O3
      $ {a}_{1} $/C–2·m2·N 3.44 × 105(T– 456.38) 1.45 × 105(T– 387.06) 2.71 × 105(T– 300.57)
      $ {a}_{11} $/C–4·m6·N –3.05 × 1075.83 × 1073.13 × 108
      $ {a}_{12} $/C–4·m6·N 6.32 × 1081.82 × 108–3.45 × 106
      $ {a}_{111} $/C–6·m10·N 2.47 × 1081.50 × 1084.29 × 108
      $ {a}_{112} $/C–6·m10·N 9.68 × 1086.88 × 1081.81 × 109
      $ {a}_{123} $/C–6·m10·N –4.90 × 109–3.24 × 109–7.54 × 109
      $ {Q}_{11} $/C–2·m40.0810.0940.056
      $ {Q}_{12} $/C–2·m4–0.024–0.044–0.017
      $ {Q}_{44} $/C–2·m40.0320.0400.026
    • Table 2. Energy storage efficiency values of the PZT thin films under different strains.

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      Table 2. Energy storage efficiency values of the PZT thin films under different strains.

      Strain/%Energy storage efficienc η/%
      PbZr0.2Ti0.8O3PbZr0.52Ti0.48O3PbZr0.8Ti0.2O3
      –1.08.07.811.2
      –0.512.017.418.7
      –0.116.831.023.4
      0.120.040.627.4
      0.530.761.034.7
      1.043.973.655.8
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    Di Liu, Jing Wang, Jun-Sheng Wang, Hou-Bing Huang. Phase field simulation of misfit strain manipulating domain structure and ferroelectric properties in PbZr(1–x)TixO3 thin films [J]. Acta Physica Sinica, 2020, 69(12): 127801-1

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    Paper Information

    Received: Feb. 28, 2020

    Accepted: --

    Published Online: Dec. 8, 2020

    The Author Email:

    DOI:10.7498/aps.69.20200310

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