Molecular modeling of the piezoelectric properties of ferroelectric composites containing polyvinylidene fluoride (PVDF) and either graphene or graphene oxide.

Molecular modeling of ferroelectric composites containing polyvinylidene fluoride (PVDF) and either graphene (G) or graphene oxide (GO) were performed using the semi-empirical quantum approximation PM3 in HyperChem. The piezo properties of the composites were analyzed and compared with experimental data obtained for P(VDF-TrFE)-GO films. Qualitative agreement was obtained between the results of the modeling and the experimental results in terms of the properties of the measured effective piezoelectric coefficient d 33eff and its decrease in the presence of G/GO in comparison with the average computed piezoelectric coefficient . When models incorporating one or several G layers with 54 carbon atoms were investigated, the average piezoelectric coefficient was found to decrease to -9.8 pm/V for the one-sided model PVDF/G and to -18.98 pm/V for the sandwich model G/PVDF/G as compared with the calculated piezoelectric coefficient for pure PVDF ( = -42.2 pm/V computed in present work, and = -38.5 pm/V, obtained from J Mol Model 35 (2013) 19:3591-3602). When models incorporating one or several GO layers with 98 carbon atoms were considered, the piezoelectric coefficient was found to decrease to -14.6 pm/V for the one-sided PVDF/GO model and to -29.8 pm/V for the sandwich GO/PVDF/GO model as compared with the same calculated piezoelectric coefficient for pure PVDF.

Influence of synthesis conditions on microstructure and phase transformations of annealed Sr2FeMoO6-x nanopowders formed by the citrate-gel method.

The sequence of phase transformations during Sr2FeMoO6-x crystallization by the citrate-gel method was studied for powders synthesized with initial reagent solutions with pH values of 4, 6 and 9. Scanning electron microscopy revealed that the as-produced and annealed powders had the largest Sr2FeMoO6-x agglomerates with diameters in the range of 0.7-1.2 µm. The average grain size of the powders in the dispersion grows from 250 to 550 nm with increasing pH value. The X-ray diffraction analysis of the powders annealed at different temperatures between 770 and 1270 K showed that the composition of the initially formed Sr2FeMoO6-x changes and the molybdenum content increases with further heating. This leads to a change in the Sr2FeMoO6-x crystal lattice parameters and a contraction of the cell volume. An optimized synthesis procedure based on an initial solution of pH 4 allowed a single-phase Sr2FeMoO6-x compound to be obtained with a grain size in the range of 50-120 nm and a superstructural ordering of iron and molybdenum cations of 88%.