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Meeting MS&T23: Materials Science & Technology
Symposium Ceramics and Glasses Modeling by Simulations and Machine Learning
Presentation Title Defect Chemistry and Electrical Properties of Doped BaTiO3
Author(s) Yuki Sakai, Minoru Ryu, Yoshiki Iwazaki
On-Site Speaker (Planned) Yuki Sakai
Abstract Scope Barium titanate (BaTiO3) is a widely-used ferroelectric material for multi-layer ceramic capacitors (MLCCs). Various elements are doped to BaTiO3 to improve the performance of MLCCs. The experimental characterization of such dopants in BaTiO3 is challenging but understanding the dopant properties is necessary for the further improvement of BaTiO3. Here we computationally investigate the effect of dopants in BaTiO3 on its properties. We use the grand canonical defect chemistry model based on first-principles calculations to predict the properties of dopants. We first discuss the effect of singly-doped elements and densities, temperature, and oxygen partial pressure on the defect chemistry of BaTiO3. We also discuss the effect of co-doping transition metals and/or rare earth elements on the electrical properties of BaTiO3. The computational results will be compared with available experimental results.

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Defect Chemistry and Electrical Properties of Doped BaTiO3
Development of a Machine Learned Interatomic Potential for Shock Simulations of Boron Carbide
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