First-Principles Study of the alpha-beta Phase Transition of Ferroelectric Poly(vinylidene difluoride): Observation of Multiple Transition Pathways

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Transition routes from the alpha (nonpolar) phase to the beta (polar) phase of polyvinylidene difluoride (PVDF) are investigated by first-principles simulation methods. Among various possible routes, including complex torsional and rotational motions, we propose two prototypical transition routes and identify important intermediate structures along each transition pathway using the generalized solid-state nudged elastic band (G-SSNEB) method. The effect of the external electric field and mechanical drawing on the transition behavior is investigated by estimating electric enthalpy and stress tensors. Finite-temperature ab initio molecular dynamics (AIMD) simulations and stress tensor analysis reveal the possibility of enhancement of the crystallinity under hydrodynamic compression
Publisher
AMER CHEMICAL SOC
Issue Date
2016-03
Language
English
Article Type
Article
Keywords

VINYLIDENE FLUORIDE COPOLYMERS; DENSITY-FUNCTIONAL THEORY; COMPUTER-SIMULATION; PVDF FILMS; FORM-II; TRIFLUOROETHYLENE COPOLYMERS; PIEZOELECTRIC PROPERTIES; DIELECTRIC-PROPERTIES; MOLECULAR-MOTION; TRFE COPOLYMERS

Citation

JOURNAL OF PHYSICAL CHEMISTRY B, v.120, no.12, pp.3240 - 3249

ISSN
1520-6106
DOI
10.1021/acs.jpcb.6b00881
URI
http://hdl.handle.net/10203/209047
Appears in Collection
EEW-Journal Papers(저널논문)CH-Journal Papers(저널논문)
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