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MA: Fachverband Magnetismus
MA 24: Magnetic Materials I
MA 24.8: Talk
Wednesday, March 18, 2015, 11:30–11:45, H 0112
Computational search for rare-earth-free hard-magnetic materials — •Jose A. Flores Livas, S. Sharma, K. Dewhurst, and E. K. U. Gross — Max-Planck-Institut für Mikrostrukturphysik. Weinberg 2, 06120. Halle (Saale) Germany.
It is difficult to overstate the importance of hard magnets for human life in modern times; they enter every walk of our life from medical equipments (NMR) to transport (trains, planes, cars, etc) to electronic appliances (for house hold use to computers). All the known hard magnets in use today contain rare-earth elements, which are expensive and environmentally harmful. Rare-earths are also instrumental in tipping the balance of world economy as most of them are mined in limited specific parts of the world. Hence it would be ideal to have similar characteristics as a hard magnet but without or at least with reduced amount of rare-earths. This is the main goal of our work: search for rare-earth-free magnets.
To do so we employ a combination of cutting edged density-functional theory and advanced methods of crystal structure prediction. In our high-throughput scheme, the quantities that define a hard magnet are magnetic anisotropy energy (MAE) and saturation magnetization (Ms), which are the quantities we maximize in search for an ideal magnet.
In my talk I will present details of the computation search algorithm, the improved descriptor and the determination of anisotropy constants, together with some potential and newly discovered rare-earth free hard magnet.