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Title: The distribution alloying elements in alnico 8 and 9 magnets: Site preference of ternary Ti, Fe, Co, and Ni additions in DO3 Fe3Al, Co3Al, and Ni3Al based intermetallic phases

Abstract

Recently, interest in alnico magnetic alloys has been rekindled due to their potential to substitute for rare-earth based permanent magnets provided modest improvements in their coercivity can be achieved without loss of saturation magnetization. Recent experimental studies have indicated that atomic and magnetic structure of the two phases (one AlNi-based, the other FeCo-based) that comprise these spinodally decomposed alloy is not as simple as previously thought. A key issue that arises is the distribution of Fe, Co and Ti within the AlNi-based matrix phase. In our paper we report the results of first-principles calculations of the site preference of ternary alloying additions in DO3 Fe3Al, Co3Al and Ni3Al alloys, as models for the aluminide phase. For compound compositions that are Al rich, which corresponds to experimental situation, Ti and Fe are found to occupy the sites, while Co and Ni prefer the sites of the DO3 lattice. Finally, an important finding is that the magnetic moments of transition metals in Fe3Al and Co3Al are ordered ferromagnetically, whereas the Ni3Al were found to be nonmagnetic unless the Fe or Co are added as a ternary element.

Authors:
 [1];  [2];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  2. Hungarian Academy of Sciences Budapest (Hungary). Wigner Research Centre for Physics
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
Work for Others (WFO); USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1286754
Grant/Contract Number:  
AC05-00OR22725; AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 116; Journal Issue: 17; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; permanent magnets; high flux-density; RE-free

Citation Formats

Samolyuk, G. D., Újfalussy, B., and Stocks, G. M.. The distribution alloying elements in alnico 8 and 9 magnets: Site preference of ternary Ti, Fe, Co, and Ni additions in DO3 Fe3Al, Co3Al, and Ni3Al based intermetallic phases. United States: N. p., 2014. Web. https://doi.org/10.1063/1.4901229.
Samolyuk, G. D., Újfalussy, B., & Stocks, G. M.. The distribution alloying elements in alnico 8 and 9 magnets: Site preference of ternary Ti, Fe, Co, and Ni additions in DO3 Fe3Al, Co3Al, and Ni3Al based intermetallic phases. United States. https://doi.org/10.1063/1.4901229
Samolyuk, G. D., Újfalussy, B., and Stocks, G. M.. Fri . "The distribution alloying elements in alnico 8 and 9 magnets: Site preference of ternary Ti, Fe, Co, and Ni additions in DO3 Fe3Al, Co3Al, and Ni3Al based intermetallic phases". United States. https://doi.org/10.1063/1.4901229. https://www.osti.gov/servlets/purl/1286754.
@article{osti_1286754,
title = {The distribution alloying elements in alnico 8 and 9 magnets: Site preference of ternary Ti, Fe, Co, and Ni additions in DO3 Fe3Al, Co3Al, and Ni3Al based intermetallic phases},
author = {Samolyuk, G. D. and Újfalussy, B. and Stocks, G. M.},
abstractNote = {Recently, interest in alnico magnetic alloys has been rekindled due to their potential to substitute for rare-earth based permanent magnets provided modest improvements in their coercivity can be achieved without loss of saturation magnetization. Recent experimental studies have indicated that atomic and magnetic structure of the two phases (one AlNi-based, the other FeCo-based) that comprise these spinodally decomposed alloy is not as simple as previously thought. A key issue that arises is the distribution of Fe, Co and Ti within the AlNi-based matrix phase. In our paper we report the results of first-principles calculations of the site preference of ternary alloying additions in DO3 Fe3Al, Co3Al and Ni3Al alloys, as models for the aluminide phase. For compound compositions that are Al rich, which corresponds to experimental situation, Ti and Fe are found to occupy the sites, while Co and Ni prefer the sites of the DO3 lattice. Finally, an important finding is that the magnetic moments of transition metals in Fe3Al and Co3Al are ordered ferromagnetically, whereas the Ni3Al were found to be nonmagnetic unless the Fe or Co are added as a ternary element.},
doi = {10.1063/1.4901229},
journal = {Journal of Applied Physics},
number = 17,
volume = 116,
place = {United States},
year = {2014},
month = {11}
}

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Atomic-scale study of low-temperature equilibria in iron-rich Al-C-Fe
journal, July 2008


Atomic-scale Chemical Imaging and Quantification of Metallic Alloy Structures by Energy-Dispersive X-ray Spectroscopy
journal, February 2014

  • Lu, Ping; Zhou, Lin; Kramer, M. J.
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep03945

Concentrations of Atomic Defects in B2FexAl1−x. An Ab-Initio Study
journal, October 1995


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Site preference and interaction energies of Co and Cr in gamma prime Ni 3 Al: a first-principles study
journal, May 2013

  • Chaudhari, Mrunalkumar; Tiley, Jaimie; Banerjee, Rajarshi
  • Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 5
  • DOI: 10.1088/0965-0393/21/5/055006

Site preference of transition-metal elements in B2 NiAl: A comprehensive study
journal, August 2007


Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990


Prospects for Non-Rare Earth Permanent Magnets for Traction Motors and Generators
journal, June 2012


First-principles calculations of cohesive energies in the Al Co binary alloy system
journal, January 2007


Phase and Elemental Distributions in Alnico Magnetic Materials
journal, July 2013


Bonding mechanisms and point defects in TiAl
journal, January 1993


Equilibrium point defects in intermetallics with the B 2 structure: NiAl and FeAl
journal, September 1993


Optimized pseudopotentials
journal, January 1990

  • Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios
  • Physical Review B, Vol. 41, Issue 2
  • DOI: 10.1103/PhysRevB.41.1227