A density functional theory study of poly(vinylidene difluoride) crystalline phases

Research output: Contribution to journalArticle

Abstract

The structure and energetics of crystalline phases of poly(vinylidene difluoride) were investigated using density functional theory (DFT). In particular, we present data on non-polar analogues of the β and γ phases that have not yet been experimentally characterised. The results from a variety of exchange and correlation functionals were compared and it was found that van der Waals (vdW) interactions have an important effect on the calculated crystal structures. While the relative phase energies were not strongly dependent on the functional, the cohesive energies were significantly affected.
LanguageEnglish
Article number121585
Number of pages6
JournalPolymer
Volume179
Early online date26 Jun 2019
DOIs
Publication statusE-pub ahead of print - 26 Jun 2019

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Density functional theory
Crystal structure
Crystalline materials

Keywords

  • polymers
  • polymorphs
  • polarisation

Cite this

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title = "A density functional theory study of poly(vinylidene difluoride) crystalline phases",
abstract = "The structure and energetics of crystalline phases of poly(vinylidene difluoride) were investigated using density functional theory (DFT). In particular, we present data on non-polar analogues of the β and γ phases that have not yet been experimentally characterised. The results from a variety of exchange and correlation functionals were compared and it was found that van der Waals (vdW) interactions have an important effect on the calculated crystal structures. While the relative phase energies were not strongly dependent on the functional, the cohesive energies were significantly affected.",
keywords = "polymers, polymorphs, polarisation",
author = "Francesco Pelizza and Karen Johnston",
year = "2019",
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language = "English",
volume = "179",
journal = "Polymer",
issn = "0032-3861",

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A density functional theory study of poly(vinylidene difluoride) crystalline phases. / Pelizza, Francesco; Johnston, Karen.

In: Polymer, Vol. 179, 121585, 28.09.2019.

Research output: Contribution to journalArticle

TY - JOUR

T1 - A density functional theory study of poly(vinylidene difluoride) crystalline phases

AU - Pelizza, Francesco

AU - Johnston, Karen

PY - 2019/6/26

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N2 - The structure and energetics of crystalline phases of poly(vinylidene difluoride) were investigated using density functional theory (DFT). In particular, we present data on non-polar analogues of the β and γ phases that have not yet been experimentally characterised. The results from a variety of exchange and correlation functionals were compared and it was found that van der Waals (vdW) interactions have an important effect on the calculated crystal structures. While the relative phase energies were not strongly dependent on the functional, the cohesive energies were significantly affected.

AB - The structure and energetics of crystalline phases of poly(vinylidene difluoride) were investigated using density functional theory (DFT). In particular, we present data on non-polar analogues of the β and γ phases that have not yet been experimentally characterised. The results from a variety of exchange and correlation functionals were compared and it was found that van der Waals (vdW) interactions have an important effect on the calculated crystal structures. While the relative phase energies were not strongly dependent on the functional, the cohesive energies were significantly affected.

KW - polymers

KW - polymorphs

KW - polarisation

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DO - 10.1016/j.polymer.2019.121585

M3 - Article

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JO - Polymer

T2 - Polymer

JF - Polymer

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