Elastic properties of poly(vinyldene fluoride) (PVDF) crystals : A density functional theory study

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

38 Scopus Citations
View graph of relations

Author(s)

Detail(s)

Original languageEnglish
Article number093514
Journal / PublicationJournal of Applied Physics
Volume109
Issue number9
Publication statusPublished - 1 May 2011
Externally publishedYes

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. © 2011 American Institute of Physics.

Bibliographic Note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to lbscholars@cityu.edu.hk.