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Ab initio screening methodology applied to the search for new permanent magnetic materials

 
: Drebov, N.; Martinez-Limia, A.; Kunz, L.; Gola, A.; Shigematsu, T.; Eckl, T.; Gumbsch, P.; Elsässer, C.

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Postprint (3 MByte; PDF; )

New journal of physics. Online journal 15 (2013), Art. 125023, 25 S.
http://www.iop.org/EJ/journal/1367-2630
ISSN: 1367-2630
Bundesministerium für Bildung und Forschung BMBF
03X4626A
Suche nach neuen hartmagnetischen Phasen mit hoher Energiedichte (REleaMag)
Englisch
Zeitschriftenaufsatz, Elektronische Publikation
Fraunhofer IWM ()
permanent magnets; magnetic properties; high-throughput screening; density functional theory; intermetallic compounds; rare earth; transition metal; interstitials

Abstract
In this paper a computational high-throughput screening (HTS) approach to the search for alternative permanent magnetic materials is presented. Systems considered for a start are binary intermetallic compounds composed of rare-earth (RE) and transition metal (TM) elements. With the tight-binding-linear muffin-tin-orbital-atomic-sphere-approximation (TB-LMTO-ASA) method of density functional theory (DFT) a variety of RE–TM intermetallic phases is investigated and their magnetic properties are obtained at rather low computational costs. Next, interstitial elements such as boron, carbon and nitrogen in these phases are considered. For promising candidate phases with high and stable spontaneous ferromagnetic polarization, the calculated local magnetic moments and exchange coupling parameters, as obtained from TB-LMTO-ASA calculations, are then used for Monte Carlo simulations to identify candidates with sufficiently high Curie temperatures (Tc). Finally, magnetocrystalline anisotropy constants (K1) of the most promising candidate phases are calculated with accurate, potential-shape-unrestricted DFT calculations using the Vienna ab initio simulation package. The computational HTS procedure is illustrated by results for a selection of hard-magnetic RE–TM phases like RETM5, RE2TM17 and RE2TM14B.

: http://publica.fraunhofer.de/dokumente/N-281833.html