Effects of mono/Di-Vacancies on domain growth of BaTiO3: An atomistic computer simulation study
Tsuzuki T, Ogata S, Kobayashi R, Uranagase M, Shimoi S, Tsujimoto S, Wendler F, Durdiev D (2021)
Publication Type: Conference contribution
Publication year: 2021
Publisher: Institute of Electrical and Electronics Engineers Inc.
Conference Proceedings Title: International Conference on Electrical, Computer, Communications and Mechatronics Engineering, ICECCME 2021
Event location: Mauritius, MUS
ISBN: 9781665412629
DOI: 10.1109/ICECCME52200.2021.9590981
Abstract
BaTiO3 is one of the well-known ferroelectric and piezoelectric materials, which has been widely used in various devices. However, the microscopic mechanism of the ferroelectric domain growth is not understood well. We investigated the effects of point defects, mono- and di-vacancies of Ba, Ti, and O, on the domain growth of BaTiO3 using molecular dynamics simulation with the core-shell inter-atomic potential. We found the following: s (1) One kind of monovacancy, VO1, located on the TiO plane perpendicular to the applied electric field direction, acts to hinder the polarization inversion induced by the applied electric field. The monopole electric field produced by VO1 either hinders or assists the local polarization inversion in accordance with the local intensity of the total electric field. (2) The 1st-neighbor divacancies VBa-VO and VTi-VO as compared to the 2nd-neighbor divacancies asymmetrically affect the domain growth with respect to the applied electric field, making the hysteresis behavior of applied electric field vs. polarization relation. The domain grows even at a small electric field when the directions of the applied electric field and the divacancy dipole are mutually the same. (3) The domain growth speed towards the applied electric field direction is about 2 orders of magnitude higher than that towards the perpendicular direction.
Authors with CRIS profile
Frank Wendler
Lehrstuhl für Werkstoffsimulation
Dilshod Durdiev
Graduiertenkolleg 2495 Energiekonvertierungssysteme: von Materialien zu Bauteilen (Energy Conversion Systems: From Materials to Devices)
Involved external institutions
Japan (JP)How to cite
APA:
Tsuzuki, T., Ogata, S., Kobayashi, R., Uranagase, M., Shimoi, S., Tsujimoto, S.,... Durdiev, D. (2021). Effects of mono/Di-Vacancies on domain growth of BaTiO3: An atomistic computer simulation study. In International Conference on Electrical, Computer, Communications and Mechatronics Engineering, ICECCME 2021. Mauritius, MUS: Institute of Electrical and Electronics Engineers Inc..
MLA:
Tsuzuki, Takahiro, et al. "Effects of mono/Di-Vacancies on domain growth of BaTiO3: An atomistic computer simulation study." Proceedings of the 2021 IEEE International Conference on Electrical, Computer, Communications and Mechatronics Engineering, ICECCME 2021, Mauritius, MUS Institute of Electrical and Electronics Engineers Inc., 2021.
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