Event details

Title: Accelerated Screening of Magnetocalorics: How Data, Synthesis, Computation, and Measurement Come Together -- Developing ¿rational¿ design rules for advancing functional materials is an important goal in materials chemistry research. I will describe an 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 $RM ¿¿ is a measure of how much the unit cell deforms when comparing the relaxed structures with and without the inclusion of spin polarization. $RM 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.