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Matematicheskaya Biologiya i Bioinformatika, 2015, Volume 10, Issue 2, Pages 372–386
DOI: https://doi.org/10.17537/2015.10.372
(Mi mbb232)
 

This article is cited in 7 scientific papers (total in 7 papers)

Mathematical Modeling

Analysis of the computational and experimental studies of the polarization switching in the PVDF and P(VDF-TrFE) ferroelectric films at the nanoscale

V. S. Bystrova, E. V. Paramonovaa, A. V. Bystrovaa, V. E. Gevorkyanb, X. J. Mengc, B. B. Tianc, J. L. Wangc, L. A. Avakyanb

a Institute of Mathematical Problems of Biology RAS, Pushchino, Moscow Region, Russia
b Southern Federal University, Physical Faculty, Rostov-on-Don, Russia
c Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai, China
Full-text PDF (787 kB) Citations (7)
References:
Abstract: In this paper, molecular models are used to investigate and analyze the polarization switching in the polyvinylidene fluoride (PVDF) and poly(vinylidene fluoride-trifluoroethylene) (P(VDF-TrFE)) Langmuir–Blodgett (LB) nanofilms, in comparison with the experimental data at the nanoscale. Quantum-mechanical calculations and modeling, as well as molecular dynamics (MD) simulations based on semi-empirical quantum-chemical methods (such as PM3), show that the energy of the studied PVDF and P (VDF-TrFE) molecular structures, and their polarization switching proceed by the intrinsic homogeneous switching mechanism in the framework of the phenomenological theory of Landau–Ginzburg–Devonshire (LGD) in the linear approximation at low values of the electric field. The magnitude of the resulting critical coercive field is within the $E_C\sim 0.5\dots2.5$ GV/m, which is consistent with experimental data. It is also found that the uniform polarization switching mechanism of the polymer chains PVDF and P (VDF-TrFE) is due to the quantum properties of the molecular orbitals of the electron subsystem. This is clearly seen in both the polarization hysteresis loops, and the total energy changes. In this case, the turnover chain time, obtained by molecular dynamics within semi-empirical quantum-chemical PM3 approach in a limited Hartree–Fock approximation, when approaching this critical point, increases sharply, tending to infinity, which corresponds to the theory of LGD. Otherwise, at the high values of the applied electric field the polarization switching correspond to the extrinsic domain mechanism in the frame of the microscopic Kolmogorov–Avrami–Ishibashi (KAI) theory, describing bulk ferroelectric crystals and thick films. The performed analysis of computational and experimental data allows us to estimate the critical sizes of the possible transition region approximately on the order of $10$ nm between intrinsic homogeneous and extrinsic domain switching mechanisms.
Key words: polymer ferroelectric, polarization switching, computer simulation, molecular dynamics, quantum-mechanical calculations.
Funding agency Grant number
Russian Foundation for Basic Research 14-31-50605_мол_нр
15-01-04924
National Natural Science Foundation of China
These studies were supported by grants from the RFBR (Russia) numbers 14-31-50605 and 15-01-04924. The China part was grateful for their support from NSFC (China) project, with the Title: “The study on the new type infrared detector based on ferroelectric tunnel junction”.
Received 04.07.2015, Published 27.09.2015
Document Type: Article
UDC: 530.1: 537.226.4+541.1+577
Language: English
Citation: V. S. Bystrov, E. V. Paramonova, A. V. Bystrova, V. E. Gevorkyan, X. J. Meng, B. B. Tian, J. L. Wang, L. A. Avakyan, “Analysis of the computational and experimental studies of the polarization switching in the PVDF and P(VDF-TrFE) ferroelectric films at the nanoscale”, Mat. Biolog. Bioinform., 10:2 (2015), 372–386
Citation in format AMSBIB
\Bibitem{BysParBys15}
\by V.~S.~Bystrov, E.~V.~Paramonova, A.~V.~Bystrova, V.~E.~Gevorkyan, X.~J.~Meng, B.~B.~Tian, J.~L.~Wang, L.~A.~Avakyan
\paper Analysis of the computational and experimental studies of the polarization switching in the PVDF and P(VDF-TrFE) ferroelectric films at the nanoscale
\jour Mat. Biolog. Bioinform.
\yr 2015
\vol 10
\issue 2
\pages 372--386
\mathnet{http://mi.mathnet.ru/mbb232}
\crossref{https://doi.org/10.17537/2015.10.372}
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  • https://www.mathnet.ru/eng/mbb/v10/i2/p372
  • This publication is cited in the following 7 articles:
    Citing articles in Google Scholar: Russian citations, English citations
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    Full-text PDF :99
    References:76
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