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Density functional study of α–β phase transition of polyvinylidene difluoride
Author(s) -
Heo Won Joon,
Kim WonJune,
Shin YoungHan,
Lee Eok Kyun
Publication year - 2012
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201206081
Subject(s) - phase transition , orthorhombic crystal system , phase (matter) , molecular dynamics , chemical physics , materials science , ab initio , crystallography , lattice (music) , difluoride , transition point , crystal structure , thermodynamics , chemistry , computational chemistry , physics , organic chemistry , acoustics , inorganic chemistry
We perform density functional calculations to investigate structural and dynamical properties of crystalline polyvinylidene difluoride (PVDF) associated with the transition from α to β phase. We examine the change of the conformational energy and the corresponding structure of each phase depending on the lattice parameters of the orthorhombic crystalline structure. From this information, we construct the path that connects the point where the α phase is most stable to the point where the β phase is most stable, and identify the sub‐ region in the lattice parameter space where α and β phases have the same energy. In this sub‐region, we locate the point which gives the lowest conformation energy for both α and β phases, and examine the behaviour of the lowest energy profile and corresponding change of intermediate structures as the conformation of the PVDF chain transforms from α phase to β phase. Finally we perform ab‐initio molecular dynamics simulations and analyse the characteristic dynamics associated with transition from α to β phase. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)