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Accelerated discovery of new magnets in the Heusler alloy family.

Publication ,  Journal Article
Sanvito, S; Oses, C; Xue, J; Tiwari, A; Zic, M; Archer, T; Tozman, P; Venkatesan, M; Coey, M; Curtarolo, S
Published in: Science advances
April 2017

Magnetic materials underpin modern technologies, ranging from data storage to energy conversion to contactless sensing. However, the development of a new high-performance magnet is a long and often unpredictable process, and only about two dozen magnets are featured in mainstream applications. We describe a systematic pathway to the design of novel magnetic materials, which demonstrates a high throughput and discovery speed. On the basis of an extensive electronic structure library of Heusler alloys containing 236,115 prototypical compounds, we filtered those displaying magnetic order and established whether they can be fabricated at thermodynamic equilibrium. Specifically, we carried out a full stability analysis of intermetallic Heusler alloys made only of transition metals. Among the possible 36,540 prototypes, 248 were thermodynamically stable but only 20 were magnetic. The magnetic ordering temperature, TC, was estimated by a regression calibrated on the experimental TC of about 60 known compounds. As a final validation, we attempted the synthesis of a few of the predicted compounds and produced two new magnets: Co2MnTi, which displays a remarkably high TC in perfect agreement with the predictions, and Mn2PtPd, which is an antiferromagnet. Our work paves the way for large-scale design of novel magnetic materials at potentially high speed.

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Published In

Science advances

DOI

EISSN

2375-2548

ISSN

2375-2548

Publication Date

April 2017

Volume

3

Issue

4

Start / End Page

e1602241
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Sanvito, S., Oses, C., Xue, J., Tiwari, A., Zic, M., Archer, T., … Curtarolo, S. (2017). Accelerated discovery of new magnets in the Heusler alloy family. Science Advances, 3(4), e1602241. https://doi.org/10.1126/sciadv.1602241
Sanvito, Stefano, Corey Oses, Junkai Xue, Anurag Tiwari, Mario Zic, Thomas Archer, Pelin Tozman, Munuswamy Venkatesan, Michael Coey, and Stefano Curtarolo. “Accelerated discovery of new magnets in the Heusler alloy family.Science Advances 3, no. 4 (April 2017): e1602241. https://doi.org/10.1126/sciadv.1602241.
Sanvito S, Oses C, Xue J, Tiwari A, Zic M, Archer T, et al. Accelerated discovery of new magnets in the Heusler alloy family. Science advances. 2017 Apr;3(4):e1602241.
Sanvito, Stefano, et al. “Accelerated discovery of new magnets in the Heusler alloy family.Science Advances, vol. 3, no. 4, Apr. 2017, p. e1602241. Epmc, doi:10.1126/sciadv.1602241.
Sanvito S, Oses C, Xue J, Tiwari A, Zic M, Archer T, Tozman P, Venkatesan M, Coey M, Curtarolo S. Accelerated discovery of new magnets in the Heusler alloy family. Science advances. 2017 Apr;3(4):e1602241.

Published In

Science advances

DOI

EISSN

2375-2548

ISSN

2375-2548

Publication Date

April 2017

Volume

3

Issue

4

Start / End Page

e1602241