Dresden 2020 – wissenschaftliches Programm
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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 15: Postersession KFM
KFM 15.2: Poster
Donnerstag, 19. März 2020, 16:00–18:30, P2/1OG
Optimizing the electrocaloric effect in BaSrTiO3 with molecular dynamics simulations — •Aris Dimou, Ankita Biswas, and Anna Grünebohm — Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr University Bochum, Germany
The electrocaloric effect (ECE) is the adiabatic temperature change of a material in a varying external electrical field which is promising for novel cooling devices [1]. We use ab initio based methods to optimize the ECE in BaSrTiO3 solid solutions. Using coarse grained methods we show how the optimal operation temperature may be adjusted with the concentration of Sr [2]. As the next step we focus on the impact of the atomistic structure using DFT and core-shell potentials [3].
[1] X. Moya et al., Nature Mater. 13, 439 (2014).
[2] T. Nishimatsu et al., J. Phys. Soc. Japn. 85, 114714 (2016).
[3] S. Tinte et al., J. Phys.: Condens. Matter 16, 3495 (2004).