ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Impact of point defects on the ferroelectric phase diagram: a molecular dynamics study on the defect arrangements

Date: 05.09.2022
Place: DPG Meeting, Regensburg, Germany

Sheng-Han Teng
Anna Grünebohm

Ferroelectric perovskites usually host imperfections and defects that affect their functional properties. Aging and fatigue are often related to the redistribution of these defects [1, 2, 3]. Microscopic insights are therefore needed to better apply these materials to different applications. In this study, we use the first-principle based effective Hamiltonian method [4] to screen the impact of distribution and agglomeration of point defects on the phase diagrams of BaTiO3 -based materials. With this approach, we can simulate up to 106 unit cells and efficiently investigate different defect arrangements. We find that the local fields induced by the defect dipoles play a key role in ferroelectric phase stability and the optimization of functional properties.
[1] Yuri A. Genenko, Julia Glaum, Michael J. Hoffmann, and Karsten Albe, Mater. Sci. Eng. B 192, 52-82 (2015)
[2] D. Lupascu and J. Rödel, Adv. Eng. Mater. 7, 882-898 (2005)
[3] Xiaobing Ren, Nat. Mater. 3, 91-94 (2004)
[4] T. Nishimatsu, A. Grünebohm, U. V. Waghmare, M. Kubo, J. Phys. Soc. Jpn. 85, 114714 (2016)

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