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  Ab initio based models for temperature-dependent magnetochemical interplay in bcc Fe–Mn alloys

Schneider, A., Fu, C.-C., Waseda, O., Barreteau, C., & Hickel, T. (2021). Ab initio based models for temperature-dependent magnetochemical interplay in bcc Fe–Mn alloys. Physical Review B, 103(2): 024421. doi:10.1103/PhysRevB.103.024421.

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 Creators:
Schneider, Anton1, Author
Fu, Chu-Chun1, Author
Waseda, Osamu2, Author              
Barreteau, Cyrille3, Author
Hickel, Tilmann2, Author              
Affiliations:
1Université Paris-Saclay, CEA, Service de Recherches de Métallurgie Physique, 91191 Gif-sur-Yvette, France, ou_persistent22              
2Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
3DRF-Service de Physique de l'Etat Condensé, CEA-CNRS, Université Paris-Saclay, F-91191 Gif-sur-Yvette, France, ou_persistent22              

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 Abstract: Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behavior from both experiments and 0 K electronic-structure calculations, which is due to the half-filled 3d band of Mn. We propose effective interaction models for these alloys, which contain both atomic-spin and chemical variables. They were parameterized on a set of key density functional theory (DFT) data, with the inclusion of noncollinear magnetic configurations being indispensable. Two distinct approaches, namely a knowledge-driven and a machine-learning approach have been employed for the fitting. Employing these models in atomic Monte Carlo simulations enables the prediction of magnetic and thermodynamic properties of the Fe-Mn alloys, and their coupling, as functions of temperature. This includes the decrease of Curie temperature with increasing Mn concentration, the temperature evolution of the mixing enthalpy, and its correlation with the alloy magnetization. Also, going beyond the defect-free systems, we determined the binding free energy between a vacancy and a Mn atom, which is a key parameter controlling the atomic transport in Fe-Mn alloys.

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Language(s): eng - English
 Dates: 2021-01-14
 Publication Status: Published in print
 Pages: -
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 Identifiers: DOI: 10.1103/PhysRevB.103.024421
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Project name : The authors would like to thank O. Hedge and Dr. F. Soisson for fruitful discussions. This work was partly supported by the French-German ANR-DFG MAGIKID project (Grant No. HI1300/13-1). Ab initio calculations were performed using Grand Equipement National de Calcul Intensif (GENCI) resources under the A0070906020 and A0090906020 projects and the CINECA-MARCONI supercomputer within the SISTEEL project.
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: 17 Volume / Issue: 103 (2) Sequence Number: 024421 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008