Chemical Bonding and Charge Density Imaging in Ba0.2Sr0.8TiO3 Ceramics by Iterative Entropy Maximization
J. Mangaiyarkkarasi, R. Saravanan
The ferroelectric ceramic material Ba0.2Sr0.8TiO3 has been synthesized by the conventional high temperature solid state reaction technique at 1400 ºC for 5h. The X-ray diffraction technique and scanning electron microscopy were adopted to analyze the crystal structure and surface morphology of the sample. Cell constant and unit cell volume are derived from the Rietveld refinement. Average grain size is calculated as 43nm. Electron density distributions and chemical bonding natures between the atoms in the lattice site of BaTiO3 were analyzed using the maximum entropy method (MEM). Charge density images and mid bond density values revealed the enhanced ionic character between Ba and O ions. Surface morphology is observed with scanning electron microscopy. Elemental compositions are further confirmed with energy dispersive X-ray spectroscopy.
Keywords: Barium Strontium Titanate, X-Ray Diffraction, Rietveld Refinement, Maximum Entropy Method, Electron Density
Published online 6/1/2016, 12 pages
DOI: 10.21741/9781945291036-1
Part of Novel Ceramic Materials
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