First-principles studies of spontaneous polarization in mixed poly(vinylidene fluoride)/2,3,3,3-tetrafluoropropene polymer crystals.

@article{Ghosh2018FirstprinciplesSO,
  title={First-principles studies of spontaneous polarization in mixed poly(vinylidene fluoride)/2,3,3,3-tetrafluoropropene polymer crystals.},
  author={Ayana Ghosh and Lydie Louis Louis and Alexandru Dragos Asandei and Serge M. Nakhmanson},
  journal={Soft matter},
  year={2018},
  volume={14 13},
  pages={
          2484-2491
        }
}
Spontaneous polarization P of mixed polymer crystals based on β poly(vinylidene fluoride) (PVDF, -CH2-CF2-) and 2,3,3,3-tetrafluoropropene (TFP, -CH2-CF(CF3)-) was evaluated for β-PVDF/iso-PTFP, β-PVDF/P(VDF-alt-iso-TFP) and β-PVDF/syndio-PTFP. A plane-wave-based density-functional theory (DFT) approach, combined with the Modern Theory of Polarization formalism utilizing maximally-localized Wannier functions for calculating P, indicates that all systems exhibit similarly high or even slightly… CONTINUE READING
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