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Title: Cluster expansion modeling and Monte Carlo simulation of alnico 5–7 permanent magnets

Abstract

The concerns about the supply and resource of rare earth (RE) metals have generated a lot of interests in searching for high performance RE-free permanent magnets. Alnico alloys are traditional non-RE permanent magnets and have received much attention recently due their good performance at high temperature. In this paper, we develop an accurate and efficient cluster expansion energy model for alnico 5–7. Monte Carlo simulations using the cluster expansion method are performed to investigate the structure of alnico 5–7 at atomistic and nano scales. The alnico 5–7 master alloy is found to decompose into FeCo-rich and NiAl-rich phases at low temperature. The boundary between these two phases is quite sharp (~2 nm) for a wide range of temperature. The compositions of the main constituents in these two phases become higher when the temperature gets lower. Both FeCo-rich and NiAl-rich phases are in B2 ordering with Fe and Al on α-site and Ni and Co on β-site. The degree of order of the NiAl-rich phase is much higher than that of the FeCo-rich phase. In addition, a small magnetic moment is also observed in NiAl-rich phase but the moment reduces as the temperature is lowered, implying that the magnetic properties ofmore » alnico 5–7 could be improved by lowering annealing temperature to diminish the magnetism in NiAl-rich phase. Furthermore, the results from our Monte Carlo simulations are consistent with available experimental results.« less

Authors:
ORCiD logo [1];  [1];  [1];  [1]
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  1. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1227221
Report Number(s):
IS-J-8599
Journal ID: ISSN 0021-8979; JAPIAU
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 117; Journal Issue: 9; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Monte Carlo methods; nickel; aluminum; density functional theory; magnetic moments

Citation Formats

Nguyen, Manh Cuong, Zhao, Xin, Wang, Cai -Zhuang, and Ho, Kai -Ming. Cluster expansion modeling and Monte Carlo simulation of alnico 5–7 permanent magnets. United States: N. p., 2015. Web. doi:10.1063/1.4914036.
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Nguyen, Manh Cuong, Zhao, Xin, Wang, Cai -Zhuang, & Ho, Kai -Ming. Cluster expansion modeling and Monte Carlo simulation of alnico 5–7 permanent magnets. United States. https://doi.org/10.1063/1.4914036
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Nguyen, Manh Cuong, Zhao, Xin, Wang, Cai -Zhuang, and Ho, Kai -Ming. Thu . "Cluster expansion modeling and Monte Carlo simulation of alnico 5–7 permanent magnets". United States. https://doi.org/10.1063/1.4914036. https://www.osti.gov/servlets/purl/1227221.
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@article{osti_1227221,
title = {Cluster expansion modeling and Monte Carlo simulation of alnico 5–7 permanent magnets},
author = {Nguyen, Manh Cuong and Zhao, Xin and Wang, Cai -Zhuang and Ho, Kai -Ming},
abstractNote = {The concerns about the supply and resource of rare earth (RE) metals have generated a lot of interests in searching for high performance RE-free permanent magnets. Alnico alloys are traditional non-RE permanent magnets and have received much attention recently due their good performance at high temperature. In this paper, we develop an accurate and efficient cluster expansion energy model for alnico 5–7. Monte Carlo simulations using the cluster expansion method are performed to investigate the structure of alnico 5–7 at atomistic and nano scales. The alnico 5–7 master alloy is found to decompose into FeCo-rich and NiAl-rich phases at low temperature. The boundary between these two phases is quite sharp (~2 nm) for a wide range of temperature. The compositions of the main constituents in these two phases become higher when the temperature gets lower. Both FeCo-rich and NiAl-rich phases are in B2 ordering with Fe and Al on α-site and Ni and Co on β-site. The degree of order of the NiAl-rich phase is much higher than that of the FeCo-rich phase. In addition, a small magnetic moment is also observed in NiAl-rich phase but the moment reduces as the temperature is lowered, implying that the magnetic properties of alnico 5–7 could be improved by lowering annealing temperature to diminish the magnetism in NiAl-rich phase. Furthermore, the results from our Monte Carlo simulations are consistent with available experimental results.},
doi = {10.1063/1.4914036},
journal = {Journal of Applied Physics},
number = 9,
volume = 117,
place = {United States},
year = {Thu Mar 05 00:00:00 EST 2015},
month = {Thu Mar 05 00:00:00 EST 2015}
}
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https://doi.org/10.1063/1.4914036
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