|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Materials Science for High-Performance Permanent Magnets
||Search for Substitutes of Magnetic Materials Containing Critical Elements by High-throughput Screening and Multi-scale Modeling Approaches
||Christian Elsaesser, Wolfgang Körner, Georg Krugel, Daniel F. Urban
|On-Site Speaker (Planned)
This lecture discusses possibilities to discover new magnetic phases, by employing computational high-throughput-screening (HTS) and multi-scale-modeling approaches, to substitute known magnets like Nd2Fe14B, which have outstanding functionalities but also constraining criticalities. To discover promising magnetic phases, a HTS approach based on density functional theory (DFT) is employed to search for structures and compositions of intermetallic phases of transition-metal and rare-earth (RE) elements, which have good intrinsic ferromagnetic properties but contain less amounts of critical RE elements than Nd2Fe14B. The development of permanent magnets from magnetic phases requires multi-scale modeling to take into account how microstructure influences magnetic behavior. The scaling-up in size of atomistic models can be achieved by employing efficient tight-binding total-energy models and bond-order potentials derived from DFT. Further scaling-up to multi-domains and poly-crystals can be done by phenomenological micro-magnetic or phase-field models parameterized using DFT data. The lecture closes with an outlook towards this direction.