ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

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Optimizing the electrocaloric effect by ab initio based simulations: the role of microstructure

Date: 13.09.2022
Place: Calorics 2022, Cambridge UK

Anna Grünebohm

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. While the optimization of caloric materials under ideal conditions made important progress in the last years, there are important gaps in knowledge with respect to reversibility, time-stability and robustness of the effect. Particularly, it is important to understand the impact of the time-dependent microstructure (atomic ordering, defects, domain walls, etc.) on the field-induced temperature change. Ab intitio based molecular dynamics simulations allow to isolate these factors and predict design rules for ideal microstructures.
[1] A. Grünebohm et al, J. Phys.: Condens. Matter 34, 073002, (2021)
[2] A. Grünebohm et al., Energy Technol. 6, 1491 (2018)
[3] Marathe et al., Phys. Status Solidi (b) 225, 1700308‚ (2018)
[4] A. Grünebohm and T. Nishimatsu, Phys. Rev. B 93, 134101 (2016)

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