中国物理B ›› 2025, Vol. 34 ›› Issue (6): 67701-067701.doi: 10.1088/1674-1056/adbbc1

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Molecular dynamics simulations of ferroelectricity in P(VDF-TrFE)

Mengyuan Tang(唐梦圆), Chuhan Tang(唐楚涵), Sheng-Yi Xie(谢声意)†, and Fuxiang Li(李福祥)‡   

  1. School of Physics and Electronics, Hunan University, Changsha 410082, China
  • 收稿日期:2025-01-11 修回日期:2025-02-25 接受日期:2025-03-03 出版日期:2025-05-16 发布日期:2025-05-27
  • 通讯作者: Sheng-Yi Xie, Fuxiang Li E-mail:shengyi xie@hnu.edu.cn;fuxiangli@hnu.edu.cn
  • 基金资助:
    Project supported by the National Key Research and Development Program of China (Grant No. 2021YFA1200700), the National Natural Science Foundation of China (Grant Nos. 11905054, 12275075, and 11704111), and the Fundamental Research Funds for the Central Universities of China.

Molecular dynamics simulations of ferroelectricity in P(VDF-TrFE)

Mengyuan Tang(唐梦圆), Chuhan Tang(唐楚涵), Sheng-Yi Xie(谢声意)†, and Fuxiang Li(李福祥)‡   

  1. School of Physics and Electronics, Hunan University, Changsha 410082, China
  • Received:2025-01-11 Revised:2025-02-25 Accepted:2025-03-03 Online:2025-05-16 Published:2025-05-27
  • Contact: Sheng-Yi Xie, Fuxiang Li E-mail:shengyi xie@hnu.edu.cn;fuxiangli@hnu.edu.cn
  • Supported by:
    Project supported by the National Key Research and Development Program of China (Grant No. 2021YFA1200700), the National Natural Science Foundation of China (Grant Nos. 11905054, 12275075, and 11704111), and the Fundamental Research Funds for the Central Universities of China.

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摘要： Poly(vinylidene fluoride-trifluoroethylene) (P(VDF-TrFE)) is a derivative of polyvinylidene fluoride (PVDF), known for its excellent ferroelectric properties, optical characteristics, chemical stability, and flexibility, making it a promising material for applications in electronic devices. In this study, the polarization switching mechanism of the $\beta$-phase of P(VDF-TrFE) is investigated using the polarized crystal charge method, along with molecular dynamics simulations. The simulation results show that the saturation polarization value is approximately 5.3 μC/cm$^{2}$, and a coercive field of around 0.5 V/nm is required to switch its polarization states. By fitting the polarization reversal curve with the Kolmogorov-Avrami-Ishibashi model, it is observed that the data in the asymptotic and switching regions closely align with the predictions of the model, and the Avrami index $n$ consistently ranges between 1 and 2. The polarization reversal is completed within approximately 10 ps, demonstrating high-speed dynamic behavior. Additionally, we predict that the ferroelectric phase transition occurs between 420 K and 430 K, with stable polarization performance maintained over a wide temperature range, which is consistent with experimental results.

关键词: P(VDF-TrFE), ferroelectricity, polarization swiching, Curie temperature

Abstract: Poly(vinylidene fluoride-trifluoroethylene) (P(VDF-TrFE)) is a derivative of polyvinylidene fluoride (PVDF), known for its excellent ferroelectric properties, optical characteristics, chemical stability, and flexibility, making it a promising material for applications in electronic devices. In this study, the polarization switching mechanism of the $\beta$-phase of P(VDF-TrFE) is investigated using the polarized crystal charge method, along with molecular dynamics simulations. The simulation results show that the saturation polarization value is approximately 5.3 μC/cm$^{2}$, and a coercive field of around 0.5 V/nm is required to switch its polarization states. By fitting the polarization reversal curve with the Kolmogorov-Avrami-Ishibashi model, it is observed that the data in the asymptotic and switching regions closely align with the predictions of the model, and the Avrami index $n$ consistently ranges between 1 and 2. The polarization reversal is completed within approximately 10 ps, demonstrating high-speed dynamic behavior. Additionally, we predict that the ferroelectric phase transition occurs between 420 K and 430 K, with stable polarization performance maintained over a wide temperature range, which is consistent with experimental results.

Key words: P(VDF-TrFE), ferroelectricity, polarization swiching, Curie temperature

中图分类号:  (Ferroelectricity and antiferroelectricity)

  • 77.80.-e
02.70.Ns (Molecular dynamics and particle methods) 77.22.Ej (Polarization and depolarization)