Poly(vinylidene fluoride) under finite electric displacement fields: a removable $α\!\to\!δ$ reorientation barrier and a persistent first-order $δ\!\to\!β$ conformational change
Overview & Synopsis
The $α$, $δ$, and $β$ phases of PVDF are interconverted by electrical poling and mechanical drawing, yet the thermodynamics under a controlled electrical boundary condition has not been established from first principles. We evaluate the zero-temperature free energy at fixed electric displacement $D$ from van der Waals density-functional calculations along two constrained coordinates in a common 24-atom cell: a tilt of the gauche C--C bonds that maps antipolar $α$ onto polar $δ$ (cell change $
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arxiv.org)
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Document Information
| Document Title | Poly(vinylidene fluoride) under finite electric displacement fields: a removable $α\!\to\!δ$ reorientation barrier and a persistent first-order $δ\!\to\!β$ conformational change |
|---|---|
| Author / Organization | Shaohui Qiu, Jacob C. Dean, Rajagopalan Thiruvengadathan, Ramanujam Brahmadesam Thoopul Srinivasa Raghava, Yiming Su |
| Subject & Discipline | cond-mat.mtrl-sci |
| Categories | Science & Mathematics |
| Publication Year | 2026 |
| License / Rights | arXiv Open Access / Creative Commons |
| Resource Verification | Listed PDF (Verification Pending) |
| Original Host Website |
arXiv
(arxiv.org)
|
| File Format | application/pdf (Portable Document Format) |
| Language | EN |
| Catalog ID | DOC-262465 |
| Original Source Link | Visit Source Page on arxiv.org » |