A-Site Cation Bulk and Surface Diffusion in A-Site-Deficient BaZrO3 and SrZrO3 Perovskites
作者： Akira Yoko , Junjie Wang , Naoto Umezawa , Takahisa Ohno , Yoshito Oshima
关键词: Surface diffusion 、 Chemistry 、 Nanomaterials 、 Nanoparticle 、 Diffraction 、 Perovskite (structure) 、 Lattice constant 、 Diffusion (business) 、 Nanoscopic scale 、 Analytical chemistry 、 Crystallography
摘要: Diffusion of A-site cations in A-site-deficient BaZrO3 and SrZrO3 perovskite oxides was investigated by first-principles nudged elastic band calculations. We found an energy barrier for surface diffusion that significantly lower than bulk (3.41 eV vs 2.41 Ba Ba-deficient 3.07 1.44 Sr Sr-deficient SrZrO3), which suggests unusually rapid cation at low temperatures nanomaterials with a large proportion surface-exposed atoms. The mobility compared to explains why the vacancies nanoparticles is much greater nanoparticles, as previously observed during nanoparticle formation nucleus gradually incorporated cations. Finally, thermal nanoscale effects on lattice parameter were studied carrying out high-temperature X-ray diffraction measurements synthesized i...
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