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  Impact of magnetic transition on Mn diffusion in alpha-iron: Correlative state-of-the-art theoretical and experimental study

Hegde, O., Kulitckii, V., Schneider, A., Soisson, F., Hickel, T., Neugebauer, J., et al. (2021). Impact of magnetic transition on Mn diffusion in alpha-iron: Correlative state-of-the-art theoretical and experimental study. Physical Review B, 104(18): 184107. doi:10.1103/PhysRevB.104.184107.

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Correlative state-of-the-art theoretical and experimental study - PhysRevB.104.pdf (Publisher version), 4MB
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Correlative state-of-the-art theoretical and experimental study - PhysRevB.104.pdf
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2021
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Published by the American Physical Society

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 Creators:
Hegde, Omkar1, Author              
Kulitckii, Vladislav2, Author
Schneider, Anton3, Author
Soisson, Frédéric3, Author
Hickel, Tilmann1, Author              
Neugebauer, Jörg4, Author              
Wilde, Gerhard5, Author              
Divinski, Sergiy V.6, 7, Author              
Fu, Chu-Chun3, Author
Affiliations:
1Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
2Institute of Materials Physics, Westfälische Wilhelms-University of Münster, Germany, ou_persistent22              
3Université Paris-Saclay, CEA, Service de Recherches de Métallurgie Physique, 91191 Gif-sur-Yvette, France, ou_persistent22              
4Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
5Institut für Materialphysik, Westfälische Wilhelms-Universität Münster, Wilhelms, Germany, ou_persistent22              
6Institute for Materials Physics, University of Münster, Münster, Germany, ou_persistent22              
7Samara National Research University, Moskovskoye Shosse 34, Samara 443086, Russia, ou_persistent22              

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 Abstract: An accurate prediction of atomic diffusion in Fe alloys is challenging due to thermal magnetic excitations and magnetic transitions. We investigate the diffusion of Mn in bcc Fe using an effective interaction model and first-principles based spin-space averaged relaxations in magnetically disordered systems. The theoretical results are compared with the dedicated radiotracer measurements of Mn-54 diffusion in a wide temperature range of 773 to 1173 K, performed by combining the precision grinding (higher temperatures) and ion-beam sputtering (low temperatures) sectioning techniques. The temperature evolution of Mn diffusion coefficients in bcc iron in theory and experiment agree very well and consistently reveal a reduced acceleration of Mn solute diffusion around the Curie point. By analyzing the temperature dependencies of the ratio of Mn diffusion coefficients to self-diffusion coefficients we observe a dominance of magnetic disorder over chemical effects on high-temperature diffusion. Therefore, the missing acceleration mainly reflects an anomalous behavior of the Mn solute in the magnetically ordered low-temperature state of the Fe host, as compared to other transition metals.

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Language(s): eng - English
 Dates: 2021-11-102021
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.104.184107
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Project name : This work was partly supported by the French-German ANR-DFG MAGIKID Projects (No. DI 1419/14-1 and No. HI 1300/13-1) . C.F. and A.S. thank DARI-GENCI resources under the A0090906020 Project and CINECA-MARCONI 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: 15 Volume / Issue: 104 (18) Sequence Number: 184107 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008