Geodesic
Analysis of the computational and experimental studies of the polarization switching in the PVDF and P(VDF-TrFE) ferroelectric films at the nanoscale
Matematičeskaâ biologiâ i bioinformatika, Tome 10 (2015) no. 2, pp. 372-386.

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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. 
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     title = {Analysis of the computational and experimental studies of the polarization switching in the {PVDF} and {P(VDF-TrFE)} ferroelectric films at the nanoscale},
     journal = {Matemati\v{c}eska\^a biologi\^a i bioinformatika},
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     publisher = {mathdoc},
     volume = {10},
     number = {2},
     year = {2015},
     language = {en},
     url = {http://geodesic.mathdoc.fr/item/MBB_2015_10_2_a7/}
}
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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. Matematičeskaâ biologiâ i bioinformatika, Tome 10 (2015) no. 2, pp. 372-386. http://geodesic.mathdoc.fr/item/MBB_2015_10_2_a7/

[1] Blinov L., Fridkin V., Palto S., Bune A., Dowben P., Ducharme S., Physics-Uspekhi, 43:3 (2000), 243–258 | DOI | MR

[2] Bune A. V., Fridkin V. M., Ducharme S., Blinov L. M., Palto S. P., Sorokin A. V., Yudin S. G., Zlatkin A., “Two-dimensional ferroelectric films”, Nature, 391 (1998) | DOI

[3] Qu H., Yao W., Zhang J., Dusharme S., Dowben P. A., Sorokin A. V., Fridkin V. M., Appl. Phys. Lett., 82 (2003), 4322–4324 | DOI

[4] Kliem H., Tardos-Morgane R., J. Phys. D: Appl. Phys., 38 (2005), 1860–1868 | DOI

[5] Fridkin V., Ducharme S., Ferroelectricity at the Nanoscale. Basics and Applications, Springer-Verlag, Berlin, 2014, 320 pp.

[6] Tolstousov A., Gaynutdinov R., Tadros-Morgane R., Judin S., Tolstikhina A., Kliem H., Ducharme S., Fridkin V., Ferroelectrics, 354 (2007), 99–105 | DOI

[7] Rodrigeuz B. J., Jesse S., Kalinin S., Kim J., Ducharme S., Fridkin V. M., “Nanoscale polarization manipulation and imaging of ferroelectric Langmuir–Blodgett polymer films”, Appl. Phys. Lett., 90 (2007), 122904 | DOI

[8] Bystrov V. S., Bdikin I. K., Kiselev D. A., Yudin S. G., Fridkin V. M., Kholkin A. L., J. Phys. D: Appl. Phys., 40 (2007), 4571–4577 | DOI

[9] Gaynutdinov R. V., Mitko S., Yudin S. G., Fridkin V. M., Ducharme S., “Polarization switching at the nanoscale in ferroelectric copolymer thin films”, Appl. Phys. Lett., 99 (2011), 142904 | DOI

[10] Gaynutdinov R., Yudin S., Ducharme S., Fridkin V., J. Phys.: Condens. Matter, 24 (2012), 015902 | DOI

[11] Wang J. L., Liu B. L., Zhao X. L., Tian B. B., Zou Y. H., Sun S., Shen H., Sun J. L., Meng X.J., Chu J. H., “Transition of the polarization switching from extrinsic to intrinsic in the ultrathin polyvinylidene fluoride homopolymer films”, Appl. Phys. Lett., 104 (2014), 182907 | DOI

[12] Nakhmanson S. M., Nardelli M. B., Bernholc J., Phys. Rev. Lett., 92 (2004), 115504 | DOI

[13] Nakhmanson S. M., Nardelli M. B., Bernholc J., Phys. Rev. B, 72 (2005), 115210 | DOI

[14] Su H., Strachan A., Goddard W. A. III, Phys. Rev. B, 70 (2004), 064101 | DOI

[15] Duan C. G., Mei W. M., Yin W. G., Liu J., Hardy J. R., Ducharme S., Dowben P. A., Phys. Rev. B, 69 (2004), 235106 | DOI

[16] Bystrov V. S., Bystrova N. K., Paramonova E. V., Vizdrik G., Sapronova A. V., Kuehn M., Kliem H., Kholkin A. L., J. Phys: Condens. Matter, 19 (2007), 456210 | DOI

[17] Bystrov V., Bystrova N., Kiselev D., Paramonova E., Kuehn M., Kliem H., Kholkin A., Integrated Ferroelectrics, 99 (2008), 31–40 | DOI

[18] Bystrov V. S., Paramonova E. V., Dekhtyar Yu., Pullar R. C., Katashev A., Polyaka N., Bystrova A. V., Sapronova A. V., Fridkin V. M., Kliem H., Kholkin A. L., J. Appl. Phys., 111 (2012), 104113 | DOI

[19] Bystrov V. S., Paramonova E. V., Bdikin I. K., Bystrova A. V., Pullar R. C., Kholkin A. L., J. Mol. Mod., 19 (2013), 3591–3602 | DOI

[20] Bystrov V. S., Physica B, 432 (2014), 21–25 | DOI

[21] Gevorkyan V. E., Paramonova E. V., Avakyan L. A., Bystrov V. S., Mathematical Biology and Bioinformatics, 10:1 (2015), 131–153 | DOI

[22] Egusa S., Wang Z., Chocat N., Ruff Z. M., Stolyarov A. M., Shemuly D., Sorin F., Rakich P. T., Joannopoulos J. D., Fink Y., Nature Materials, 9 (2010), 643–648 | DOI

[23] Hu Z., Tian M., Nysten B., Jonas A. M., Nature Materials, 8 (2009), 62–67 | DOI

[24] Amer S., Badawy W., Current Pharmaceutical Biotechnology, 6 (2005), 57–64 | DOI

[25] Callegari B., Belangero W. D., “Analysis of the interface formed among the poli (viniilidene) fluoride (piezoelectric and nonpiezoelectric) and the bone tissue of rats”, Acta Ortop. Bras., 12:3 (2004), 160–166 | DOI | MR

[26] Tagantsev A. K., Cross L. E., Fousek J., Domains in Ferroic Crystals and Thin Films, Springer, New York, 2010

[27] Vizdrik G., Ducharme S., Fridkin V. M., Yudin S. G., Phys. Rev. B, 68 (2003), 094113 | DOI

[28] Kolmogorov A. N., Izvestija Akad. Nauk Ser. Math., 31:3 (1937), 355–359

[29] Avrami M., J. Chem. Phys., 8 (1940) | DOI

[30] Ishibashi Y., Takagi Y., J. Phys. Soc. Jpn., 31:2 (1971), 506–510 | DOI

[31] Ducharme S., Fridkin V. M., Bune A. V., Palto S. P., Blinov L. M., Petukhova N. N., Yudin S. G., Phys. Rev. Lett., 84 (2000), 175 | DOI

[32] Sharma P., Reece T. J., Ducharme S., Gruverman A., Nano Lett., 11 (2011), 1970–1975 | DOI

[33] Molotskii M., Journal of Applied Physics, 93 (2003), 6234 | DOI

[34] Kalinin S. V., Morozovska A. N., Chen L. Q., Rodriguez B. J., Rep. Prog. Phys., 73 (2010), 056502 | DOI

[35] Tybell T., Paruch P., Giamarchi T., Triscone J. M., Phys. Rev. Lett., 89:9 (2002), 097601 | DOI