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MA: Fachverband Magnetismus
MA 1: Computational Magnetism I
MA 1.2: Vortrag
Montag, 16. März 2020, 09:45–10:00, HSZ 04
High-throughput Screening for Novel MAB Phases — •Chen Shen, Qiang Gao, and Hongbin Zhang — Institute of Materials Science, TU Darmstadt, 64287 Darmstadt, Germany
The MAB phases are transition metal (M) borides with layered structures, which display a spectrum of intriguing magnetocaloric, mechanical and corrosion properties. In this work, based on density functional theory (DFT) calculations carried out in a high-throughput (HTP) way, we investigated systematically the stabilities and magnetic properties of six classes of MAB phases, e.g., MAB, M2AB2, M3A2B2,M3AB4, M4AB4 and M4AB6, and three competitive phases such as M5AB2, M4A3B2 and M3A2B2, where M = Cr, Mn, Fe, Co and Ni; A = an arbitrary element from Li to Bi without inert gas and 4f rare-earth elements. Based on the thermodynamic phase diagram, it is predicted that there are tens of unreported MAB compounds which are stable. Moreover, it is found that several MAB compounds are promising permanent magnets with significant magnetocrystalline anisotropy (MAE) and sizable magnetization. For instance, the MAE of Mn2PtB2 is as large as 20.27 MJ/m3. We believe such compounds are promising for future applications as functional magnetic materials.