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Dynamical Insights into Oxygen Diffusion in BaTiO 3 and SrTiO 3
Author(s) -
Dawson James Alexander
Publication year - 2020
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201900422
Subject(s) - diffusion , oxygen , perovskite (structure) , materials science , molecular dynamics , chemical physics , yield (engineering) , ion , thermodynamics , chemistry , computational chemistry , crystallography , physics , metallurgy , organic chemistry
Oxygen diffusion is a key process in BaTiO 3 and SrTiO 3 that determines many of their important electronic properties. Despite the importance of oxygen diffusion in these systems, there is still currently significant variation in the oxygen diffusion coefficients for BaTiO 3 and SrTiO 3 reported in the literature from both experimental and computational methods. Using molecular dynamics simulations, the effect of oxygen vacancy concentration on the oxygen diffusion properties is investigated for these perovskite materials. Oxygen diffusion coefficients and activation energies for both materials are calculated over a temperature range of 900–1500 K. Oxygen vacancy charge compensation is achieved by the reduction of Ti 4+ to Ti 3+ ions, in agreement with experimental results for undoped BaTiO 3 and SrTiO 3 . The findings from this study yield an accurate reference point for the calculation of oxygen diffusion in these materials and also the application of molecular dynamics in studying such phenomena.