Regensburg 2016 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 11: Topical session: Integrated computational materials engineering for design of new materials III
MM 11.1: Topical Talk
Montag, 7. März 2016, 15:45–16:15, H39
Search for substitutes of magnetic materials containing critical elements by high-throughput screening and multi-scale modeling — •Christian Elsässer, Wolfgang Körner, Georg Krugel, Matous Mrovec, Daniel F. Urban, and Peter Gumbsch — Fraunhofer IWM, Freiburg, Germany
This lecture will discuss how new magnetic materials can be discovered by computational high-throughput-screening and multi-scale-modeling approaches, to substitute established magnets like Nd2Fe14B, which have outstanding functionalities but also constraining criticalities.
A combinatorial high-throughput-screening approach based on density functional theory (DFT) is employed to search for intermetallic phases with crystal structures and chemical compositions, which have good intrinsic ferromagnetic properties but contain no or less amounts of critical rare-earth elements like Nd in Nd2Fe14B.
To develop magnets from promising magnetic phases requires efficient scale-bridging approaches which take into account how the microstructure influences the magnetic behavior. The size of atomistic models can be increased by tight-binding total-energy and bond-order-potential methods, which are based on DFT and capable to describe extended defects like grain boundaries or lattice dislocations.
A route to magnetic multi-domains and poly-crystals is provided by phenomenological approaches like micro-magnetic or phase-field models, which can be parameterized as well using data bases of materials properties obtained from the atomic level. The lecture will close with an outlook in this direction.