First principles-based multiscale modeling of ferroelectric polymers
- Alejandro H.
- William A.
We use Density Functional Theory [within the generalized gradient approximation (DFT-GGA)] and molecular dynamics (MD) to characterize electromechanical properties of PVDF and its random copolymer with TrFE. Our simulations predict that large electrostrictive strains ({approx}5%) at extremely high frequencies (up to 10{sup 9} Hz) can be obtained in a poly(vinylidene fluoride) (PVDF) nano-actuator if the inter-chain packing density is appropriately chosen. We control the packing density by assembling the polymer chains on a Si <111> surface with 1/2 coverage. Under these conditions the equilibrium conformation of the polymer contains a combination of Gauche and Trans bonds which can be easily transformed to an all-Trans conformation by applying an electric field. Such molecular transformation is accompanied by a large deformation along the polymer chain direction.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 977519
- Report Number(s):
- LA-UR-04-1898; TRN: US201009%%815
- Resource Relation:
- Conference: Submitted to: 3rd International Conference, Computational Modeling and Simulation of Materials, Acireale (CT), Sicily, Italy, May 30-June 4, 2004
- Country of Publication:
- United States
- Language:
- English
Similar Records
Origins of Electrostriction in Poly(vinylidene fluoride)-Based Ferroelectric Polymers
Mesophase Structure-Enabled Electrostrictive Property in Nylon-12-Based Poly(ether-block-amide) Copolymers