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<p>Electrostriction is the quadratic coupling between strain and electric polarization. Here we show how atomic level simulations can be utilized to determine electrostrictive coupling in ferroelectric materials. By using molecular dynamics simulation based on a core-shell model, we studied the first-order structural phase transitions in BaTiO<sub>3</sub> from 10&#xa0;K to 500&#xa0;K. Lattice strain derived from cell dimensions and interaxial angles together with polarization obtained from atomic displacements can then be used to calculate temperature dependent electrostrictive coefficients. After spontaneous polarization correction the obtained <i>Q</i><sub>11</sub>, <i>Q</i><sub>12</sub>, and <i>Q</i><sub>44</sub> are in reasonable agreement with experimental data reported in the literature. Possible causes of the discrepancy between experimental and numerical results are discussed.</p>

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Determination of electrostrictive coefficients from structural phase transitions simulated by molecular dynamics

  • 期刊论文

  • 发表日期：

    2026年3月27日

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  • Hanwen Cao,
  • Jinju Mao,
  • Linghao Zeng,
  • Wenhui Ma

摘要

Electrostriction is the quadratic coupling between strain and electric polarization. Here we show how atomic level simulations can be utilized to determine electrostrictive coupling in ferroelectric materials. By using molecular dynamics simulation based on a core-shell model, we studied the first-order structural phase transitions in BaTiO3 from 10 K to 500 K. Lattice strain derived from cell dimensions and interaxial angles together with polarization obtained from atomic displacements can then be used to calculate temperature dependent electrostrictive coefficients. After spontaneous polarization correction the obtained Q11, Q12, and Q44 are in reasonable agreement with experimental data reported in the literature. Possible causes of the discrepancy between experimental and numerical results are discussed.