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

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.

Authors:
; ;  [1];  [1];  [2];  [3]
  1. CCFE, Culham Science Centre, Abingdon, Oxon OX14 3DB (United Kingdom)
  2. (Poland)
  3. Materials Science Department, National Research Nuclear University MEPhI, 31 Kashirskoe sh., 115409 Moscow (Russian Federation)
Publication Date:
OSTI Identifier:
22597776
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 120; Journal Issue: 4; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ANTIFERROMAGNETISM; ATOMS; BCC LATTICES; CHROMIUM ALLOYS; CLUSTER EXPANSION; COMPUTERIZED SIMULATION; CONCENTRATION RATIO; CONFIGURATION; CURIE POINT; FCC LATTICES; HAMILTONIANS; IRON ALLOYS; LIMITING VALUES; MAGNETIC MOMENTS; MONTE CARLO METHOD; NICKEL; NICKEL ALLOYS; RANDOMNESS; TEMPERATURE RANGE 0065-0273 K; TERNARY ALLOY SYSTEMS

Citation Formats

Lavrentiev, M. Yu., E-mail: Mikhail.Lavrentiev@ukaea.uk, Nguyen-Manh, D., Dudarev, S. L., Wróbel, J. S., Faculty of Materials Science and Engineering, Warsaw University of Technology, 02-507 Warsaw, and Ganchenkova, M. G. Magnetic cluster expansion model for random and ordered magnetic face-centered cubic Fe-Ni-Cr alloys. United States: N. p., 2016. Web. doi:10.1063/1.4958981.
Lavrentiev, M. Yu., E-mail: Mikhail.Lavrentiev@ukaea.uk, Nguyen-Manh, D., Dudarev, S. L., Wróbel, J. S., Faculty of Materials Science and Engineering, Warsaw University of Technology, 02-507 Warsaw, & Ganchenkova, M. G. Magnetic cluster expansion model for random and ordered magnetic face-centered cubic Fe-Ni-Cr alloys. United States. doi:10.1063/1.4958981.
Lavrentiev, M. Yu., E-mail: Mikhail.Lavrentiev@ukaea.uk, Nguyen-Manh, D., Dudarev, S. L., Wróbel, J. S., Faculty of Materials Science and Engineering, Warsaw University of Technology, 02-507 Warsaw, and Ganchenkova, M. G. Thu . "Magnetic cluster expansion model for random and ordered magnetic face-centered cubic Fe-Ni-Cr alloys". United States. doi:10.1063/1.4958981.
@article{osti_22597776,
title = {Magnetic cluster expansion model for random and ordered magnetic face-centered cubic Fe-Ni-Cr alloys},
author = {Lavrentiev, M. Yu., E-mail: Mikhail.Lavrentiev@ukaea.uk and Nguyen-Manh, D. and Dudarev, S. L. and Wróbel, J. S. and Faculty of Materials Science and Engineering, Warsaw University of Technology, 02-507 Warsaw and Ganchenkova, M. G.},
abstractNote = {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.},
doi = {10.1063/1.4958981},
journal = {Journal of Applied Physics},
number = 4,
volume = 120,
place = {United States},
year = {Thu Jul 28 00:00:00 EDT 2016},
month = {Thu Jul 28 00:00:00 EDT 2016}
}