Sergio Arapan, Pablo Nieves,Jakub Sebesta,Andrea Dzubinska
Marian Reiffers3, M. Fabi时，K. Arun5, and Dominik Legut1
IT4Innovations, VSB -Technical University ofOstrava, 70800 Ostrava, Czech Republic
CPM-TIP, University Pavol Jozef Safarik, 040 11 Kosice, Slovakiar
Faculty of Humanities and Natural Sciences, University of Presov, 081 16 Presov, Slovakia
lnstitute of Geotechnics SAS, Kosice, Slovakia
National Institute of Technology, Tiruchirappalli 620 015, India 

EXTENDED ABSTRACT: Modem computational techniques, that use a combination of electronic structure calculations, adaptive genetic algorithms, and machine learning data analysis, have been recently predicting many new unknown structures that may exhibit desired physical properties. Yet, most of these theoretically discovered structures belong to the realm of virtual phase space, and the great challenge to experimentally observe them
still remains. Based on the example of the C36 Laves phase in Co-Fe-Ta system, we demonstrate a practical route to design and produce a material with desired properties. In particular, we demonstrated the possibility to synthesize rare-earth free permanent magnetic materials utilizing theoretical predictions based on large quantum-mechanical calculations. Such approach is general and can be applied in order to design experimentally route for a predicted material with desired properties.

Keywords: mateiral design, permanent magnets, magnetization curves,electronic structure, structure prediction

REFERENCES
[l] M. P. Brown and K. Austin, Appl. Phys. Letter, 85(1), (2004) 2503-2504