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Using Metadynamics to Obtain the Free Energy Landscape for Cation Diffusion in Functional Ceramics: Dopant Distribution Control in Rare Earth‐Doped BaTiO 3
Author(s) -
Ward Robyn E.,
Freeman Colin L.,
Dean Julian S.,
Sinclair Derek C.,
Harding John H.
Publication year - 2020
Publication title -
advanced functional materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 6.069
H-Index - 322
eISSN - 1616-3028
pISSN - 1616-301X
DOI - 10.1002/adfm.201905077
Subject(s) - materials science , dopant , dysprosium , yttrium , barium titanate , doping , ceramic capacitor , gadolinium , terbium , crystallographic defect , chemical physics , dielectric , analytical chemistry (journal) , optoelectronics , condensed matter physics , inorganic chemistry , luminescence , metallurgy , capacitor , oxide , chemistry , physics , quantum mechanics , voltage , chromatography
Barium titanate is the dielectric material of choice in most multilayer ceramic capacitors (MLCCs) and thus in the production of ≈3 trillion devices every year, with an estimated global market of ≈$8330 million per year. Rare earth dopants are regularly used to reduce leakage currents and improve the MLCC lifetime. Simulations are used to investigate the ability of yttrium, dysprosium, and gadolinium to reduce leakage currents by trapping mobile oxygen defects. All the rare earths investigated trap oxygen vacancies, however, dopant pairs are more effective traps than isolated dopants. The number of trapping sites increases with the ion size of the dopant, suggesting that gadolinium should be more effective than dysprosium, which contradicts experimental data. Additional simulations on diffusion of rare earths through the lattice during sintering show that dysprosium diffuses significantly faster than the other rare earths considered. As a consequence, its greater ability to reduce oxygen migration is a combination of thermodynamics (a strong ability to trap oxygen vacancies) and kinetics (sufficient distribution of the rare earth in the lattice to intercept the migrating defects).