Abstract

“Rational” design rules for developing and advancing functional materials is an important goal in materials research. I will describe a new effort to seek out exciting new room-temperature magnetocaloric materials –– materials that can cool upon cycling through a magnetic field. The material property of interest in finding candidate magnetocaloric materials is their gravimetric entropy change upon application of a magnetic field under isothermal conditions. We have proposed a simple computational proxy based on carrying out density functional theory calculations on magnetic materials. The proxy –– which we refer to as the magnetic deformation ΣM –– is a measure of how much the unit cell deforms when comparing the relaxed structures with and without the inclusion of spin polarization. ΣM appears to correlate very well with experimentally measured magnetic entropy change values.[1] I will also describe efforts to speed up the preparation of these materials, and to measure their properties more rapidly.

[1] J. D. Bocarsly, E. E. Levin, C. A. C. Garcia, K. Schwennicke, S. D. Wilson, and R. Seshadri, A simple computational proxy for screening magnetocaloric compounds, Chem. Mater. 29 (2017) 1613–1622.