Speaker
Description
The growing interest in the development of magnetic cooling devices based on magnetocaloric materials has led to an intensive search for new materials with a more attractive performance to cost ratio. High-throughput (HT) studies, based on first-principles calculations, have the potential to lead the search for new materials. In this approach, relevant systems are identified within a large body of data by screening parameters chosen carefully considering a balance between accuracy and cost of the calculations.
A key quantity to characterize the performance of magnetocaloric systems is the entropy variation between two magnetic phases. To estimate this quantity in a cost-efficient but accurate way, we test several approaches taking FeRh as a test system. A model for a first-principles estimation of the entropy variation between magnetic phases is proposed, considering three distinct and independent entropy contributions: electronic ($S_{ele}$), lattice ($S_{lat}$), and magnetic ($S_{mag}$).
For FeRh, the $S_{ele}$, $S_{lat}$, and $S_{mag}$ entropy contributions have approximately the same order of magnitude and the same sign, with the estimated total entropy variation close to experimental measurements. The good agreement of the results encouraged the application of this approach in an HT scale.
In this work, it is presented approach taken for first-principles entropy calculation. In addition, the approach applicability as a screening parameter for magnetocaloric performance based on the results of the test system and the first HT preliminary results.
| Speaker Country | Sweden |
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