Magnetic cluster expansion model for random and ordered magnetic face-centered cubic Fe-Ni-Cr alloys

M.yu. Lavrentiev , Jan Wróbel , Duc Nguyen-Manh , Sergei Dudarev , M. G. Ganchenkova

Abstract

A Magnetic Cluster Expansion model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed, using DFT data spanning binary and ternary alloy configurations. Using this Magnetic Cluster Expansion model Hamiltonian, we perform Monte Carlo simulations and explore magnetic structures of alloys over the entire range of compositions, considering both random and ordered alloy structures. In random alloys, the removal of magnetic collinearity constraint reduces the total magnetic moment but does not affect the predicted range of compositions where the alloys adopt low-temperature ferromagnetic configurations. During alloying of ordered fcc Fe-Ni compounds with Cr, chromium atoms tend to replace nickel rather than iron atoms. Replacement of Ni by Cr in ordered alloys with high iron content increases the Curie temperature of the alloys. This can be explained by strong antiferromagnetic Fe-Cr coupling, similar to that found in bcc Fe-Cr solutions, where the Curie temperature increase, predicted by simulations as a function of Cr concentration, is confirmed by experimental observations. In random alloys, both magnetization and the Curie temperature decrease abruptly with increasing chromium content, in agreement with experiment.
Author M.yu. Lavrentiev - The University of Sheffield (Sheffield)
M.yu. Lavrentiev,,
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, Jan Wróbel ZPM
Jan Wróbel,,
- Division of Materials Design
, Duc Nguyen-Manh
Duc Nguyen-Manh,,
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, Sergei Dudarev - Culham Science Centre for Fusion Energy
Sergei Dudarev,,
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, M. G. Ganchenkova - Culham Science Centre for Fusion Energy
M. G. Ganchenkova,,
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Journal seriesJournal of Applied Physics, ISSN 0021-8979
Issue year2016
Vol120
Pages1-11
Publication size in sheets0.5
Keywords in PolishNikiel, momenty magnetyczne, temperatura Curie, teoria funkcjonału gęstości , chrom
Keywords in EnglishNickel, magnetic moments, Curie point, density functional theory, chromium
DOIDOI:10.1063/1.4958981
URL http://aip.scitation.org/doi/10.1063/1.4958981
Languageen angielski
Score (nominal)35
ScoreMinisterial score = 30.0, 28-11-2017, ArticleFromJournal
Ministerial score (2013-2016) = 35.0, 28-11-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 2.068 (2) - 2016=2.103 (5)
Citation count*1 (2018-02-15)
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.
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