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Charge distribution around Ba-O and Ti-O bonds in BaTi_(1-x)Zr_(x)O_(3)through powder X-ray diffraction

Rare Metals 2021年第12期40卷 3660-3667页

作者： Jegannathan Mangaiyarkkarasi Ramachandran Saravanan Post Graduate and Research Department of Physics Nadar Mahajana Sangam S.Vellaichamy Nadar CollegeNagamalaiMaduraiTamil Nadu 625019India Research Centre and Post Graduate Department of Physics The Madura CollegeMaduraiTamil Nadu 625011India

Ferroelectric lead-free BaTi_(1-x)Zr_(x)O_(3)ceramic powder samples with various compositions(x=0,0.04,0.06)have been synthesized by conventional high-temperature solid-state reaction method at 1450℃for 10 *** of Zr doping on the inter-atomic bonding and charge density distributions inside the lattice structure of BaTiO_(3)were analyzed through powder X-ray diffraction(XRD)and maximum entropy *** parameter and cell volume values are found to be increasing with the incorporation of Zr *** average grain sizes are found to be in the range of 23-28 *** entropy mapping of electron density analysis reveals the reduction in ionic nature along Ba-O bond and the enhancement of covalent nature along Ti-O *** band gap values were determined from ultraviolet-visible(UV-Vis)*** morphology and microstructures of the samples were analyzed from scanning electron microscopy(SEM)*** with irregular sizes were observed in all the prepared *** of the samples was further confirmed by energydispersive X-ray spectroscopy(EDAX).

关键词： Barium zirconium titanate structure factors Electron density Rietveld analysis Maximum entropy method

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Hierarchic Computations in Geometric Space—Showing Sharp Diffraction in Quasicrystals

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Journal of Modern Physics 2016年第1期7卷 43-50页

作者： Antony J. Bourdillon UHRL San Jose CA USA

A quasi-structure factor method is used to show how sharp diffraction patterns are produced by aperiodic quasicrystals. Icosahedral symmetry is described for the tensor rank 3 solids with edge-sharing unit cells that are pentagonally close packed in hierarchic structures having a geometric reciprocal lattice. The hierarchic symmetry replaces translational symmetry in crystal diffraction. Details in the calculation show how the symmetry is simulated in diffraction.

关键词： Quasicrystals Geometric Space structure factors Scattering factors Hierarchic

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