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Search for substitutes of hard-magnetic materials containing less critical elements by computational high-throughput screening

Search for substitutes of hard-magnetic materials containing less critical elements by computational high-throughput screening

Datum: 11. Mai 2017 16:00

Ort: Allmandring 3, Seminarraum 1.079

Veranstalter: ICP

Search for substitutes of hard-magnetic materials containing less critical elements by computational high-throughput screening

Christian Elsässer, Fraunhofer Institute for Mechanics of Materials IWM, Freiburg

The discovery and design of new hard-magnetic intermetallic phases for high-performance permanent magnets are addressed by means of efficient and predictive computational high-throughput-screening approaches. The challenge is to identify substitutes for established hard-magnetic materials like Nd2Fe14B, which have outstanding functionalities but also constraining criticalities. To find promising candidates for new hard-magnetic phases, quantum-mechanical screening calculations based on density functional theory (DFT) are carried out to search for crystal structures and chemical compositions of intermetallic phases composed of transition-metal, rare-earth, and further substitutional or interstitial alloying elements, which have comparably good intrinsic ferromagnetic properties but contain less amounts of critical rare-earth elements than, e.g., the most prominent compound Nd2Fe14B.

References
N. Drebov, A. Martinez-Limia, L. Kunz, A. Gola, T. Shigematsu, T. Eckl, P. Gumbsch, and C. Elsässer, New J. Phys. 15, 125023 (2013); W. Körner, G. Krugel, and C. Elsässer, Sci. Rep. 6, 24686 (2016).

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