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:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
- 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. doi: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}
}
Web of Science
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
Atomic-scale study of low-temperature equilibria in iron-rich Al-C-Fe
journal, July 2008
- Besson, Rémy; Legris, Alexandre; Connetable, Damien
- Physical Review B, Vol. 78, Issue 1
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
Concentrations of Atomic Defects in B2FexAl1−x. An Ab-Initio Study
journal, October 1995
- Mayer, J.; Elsässer, C.; Fähnle, M.
- physica status solidi (b), Vol. 191, Issue 2
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
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
Site preference of transition-metal elements in B2 NiAl: A comprehensive study
journal, August 2007
- Jiang, Chao
- Acta Materialia, Vol. 55, Issue 14
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990
- Vanderbilt, David
- Physical Review B, Vol. 41, Issue 11, p. 7892-7895
Prospects for Non-Rare Earth Permanent Magnets for Traction Motors and Generators
journal, June 2012
- Kramer, M. J.; McCallum, R. W.; Anderson, I. A.
- JOM, Vol. 64, Issue 7
Site preference of ternary alloying additions in FeAl and NiAl by first-principles calculations
journal, April 1996
- Fu, C. L.; Zou, J.
- Acta Materialia, Vol. 44, Issue 4
First-principles calculations of cohesive energies in the binary alloy system
journal, January 2007
- Mihalkovič, M.; Widom, M.
- Physical Review B, Vol. 75, Issue 1
Phase and Elemental Distributions in Alnico Magnetic Materials
journal, July 2013
- Xing, Q.; Miller, M. K.; Zhou, L.
- IEEE Transactions on Magnetics, Vol. 49, Issue 7
Bonding mechanisms and point defects in TiAl
journal, January 1993
- Fu, C. L.; Yoo, M. H.
- Intermetallics, Vol. 1, Issue 1
Equilibrium point defects in intermetallics with the B 2 structure: NiAl and FeAl
journal, September 1993
- Fu, C. L.; Ye, Y. -Y.; Yoo, M. H.
- Physical Review B, Vol. 48, Issue 9
Optimized pseudopotentials
journal, January 1990
- Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios
- Physical Review B, Vol. 41, Issue 2
Point defects and their interaction in TiNi from first-principles calculations
journal, March 2007
- Lu, J. M.; Hu, Q. M.; Wang, L.
- Physical Review B, Vol. 75, Issue 9