Elastic properties of poly(vinyldene fluoride) (PVDF) crystals

A density functional theory study

Yong Pei, Xiao C Zeng

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

We computed structural and elastic properties of totally nine phases of poly(vinyldene fluoride) (PVDF) crystals using the density-functional theory (DFT) method with and without inclusion of the dispersion corrections. In addition to the four known crystalline forms, mechanic properties of five theoretically predicted crystalline forms of PVDF are also investigated. The all-trans form Ip exhibits the largest cohesive energy, bulk, and Young's modulus among the nine crystalline forms. The DFT calculations suggest that the λ crystalline forms (IIIau, IIIpu, IIIpd, and IIIad) possess poor chain rigidity among the nine PVDF crystalline forms. In contrast, a change of relative orientation of PVDF chains does not lead to significant change in cohesive energy and mechanic properties. A comparison of the cohesive energies of nine crystalline forms of PVDF suggests that the theoretically proposed crystalline forms of PVDF are quite stable.

Original languageEnglish (US)
Article number093514
JournalJournal of Applied Physics
Volume109
Issue number9
DOIs
StatePublished - May 1 2011

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fluorides
elastic properties
density functional theory
crystals
bulk modulus
rigidity
energy
modulus of elasticity
inclusions

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Elastic properties of poly(vinyldene fluoride) (PVDF) crystals : A density functional theory study. / Pei, Yong; Zeng, Xiao C.

In: Journal of Applied Physics, Vol. 109, No. 9, 093514, 01.05.2011.

Research output: Contribution to journalArticle

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