Temperature dependent piezoelectric and pyroelectric properties of {beta}-poly(vinylidene fluoride) from molecular simulation
Conference
·
OSTI ID:126910
- Massachusetts Institute of Technology, Cambridge, MA (United States)
A model of the crystal polarization in {beta}-poly(vinylidene fluoride) is developed based on the unit cell dipole moment density. Consistent quasi-harmonic lattice dynamics are used to calculate the minimum free energy lattice constants, atomic positions and polarization. Molecular dynamics are used to include the effects of thermal motions. We utilize a force field based on the shell model to include electronic polarization effects. The piezoelectric and pyroelectric responses are then calculated by taking appropriate derivatives of the polarization. We find that changes in volume with stress and temperature dominate the piezoelectric and pyroelectric responses and that electronic polarization effects are significant in both.
- OSTI ID:
- 126910
- Report Number(s):
- CONF-950402--
- Country of Publication:
- United States
- Language:
- English
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