DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations

Abstract

The structures and magnetic properties of Co-Zr-B alloys near the composition of Co5Zr with B at. % ≤6% were studied using adaptive genetic algorithm and first-principles calculations. The energy and magnetic moment contour maps as a function of chemical composition were constructed for the Co-Zr-B magnet alloys through extensive structure searches and calculations. We found that Co-Zr-B system exhibits the same structure motif as the “Co11Zr2” polymorphs, and such motif plays a key role in achieving strong magnetic anisotropy. Boron atoms were found to be able to substitute cobalt atoms or occupy the “interruption” sites. First-principles calculations showed that the magnetocrystalline anisotropy energies of the boron-doped alloys are close to that of the high-temperature rhombohedral Co5Zr phase and larger than that of the low-temperature Co5.25Zr phase. As a result, our calculations provide useful guidelines for further experimental optimization of the magnetic performances of these alloys.

Authors:
 [1];  [1]; ORCiD logo [1];  [1];  [1]
  1. 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:
1227377
Alternate Identifier(s):
OSTI ID: 1228645
Report Number(s):
IS-J-8674
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: 24; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; boron, crystal structure, magnetic moments, magnetic anisotropy, ab initio calculations

Citation Formats

Zhao, Xin, Ke, Liqin, Nguyen, Manh Cuong, Wang, Cai -Zhuang, and Ho, Kai -Ming. Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations. United States: N. p., 2015. Web. doi:10.1063/1.4922984.
Zhao, Xin, Ke, Liqin, Nguyen, Manh Cuong, Wang, Cai -Zhuang, & Ho, Kai -Ming. Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations. United States. https://doi.org/10.1063/1.4922984
Zhao, Xin, Ke, Liqin, Nguyen, Manh Cuong, Wang, Cai -Zhuang, and Ho, Kai -Ming. Tue . "Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations". United States. https://doi.org/10.1063/1.4922984. https://www.osti.gov/servlets/purl/1227377.
@article{osti_1227377,
title = {Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations},
author = {Zhao, Xin and Ke, Liqin and Nguyen, Manh Cuong and Wang, Cai -Zhuang and Ho, Kai -Ming},
abstractNote = {The structures and magnetic properties of Co-Zr-B alloys near the composition of Co5Zr with B at. % ≤6% were studied using adaptive genetic algorithm and first-principles calculations. The energy and magnetic moment contour maps as a function of chemical composition were constructed for the Co-Zr-B magnet alloys through extensive structure searches and calculations. We found that Co-Zr-B system exhibits the same structure motif as the “Co11Zr2” polymorphs, and such motif plays a key role in achieving strong magnetic anisotropy. Boron atoms were found to be able to substitute cobalt atoms or occupy the “interruption” sites. First-principles calculations showed that the magnetocrystalline anisotropy energies of the boron-doped alloys are close to that of the high-temperature rhombohedral Co5Zr phase and larger than that of the low-temperature Co5.25Zr phase. As a result, our calculations provide useful guidelines for further experimental optimization of the magnetic performances of these alloys.},
doi = {10.1063/1.4922984},
journal = {Journal of Applied Physics},
number = 24,
volume = 117,
place = {United States},
year = {Tue Jun 23 00:00:00 EDT 2015},
month = {Tue Jun 23 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 8 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Hf–Co and Zr–Co alloys for rare-earth-free permanent magnets
journal, January 2014


New microcrystalline hard magnets in a Co-Zr-B alloy system
journal, January 1989

  • Ghemawat, A. M.; Foldeaki, M.; Dunlap, R. A.
  • IEEE Transactions on Magnetics, Vol. 25, Issue 5
  • DOI: 10.1109/20.42288

High coercivity in non‐rare‐earth containing alloys
journal, May 1990

  • Gao, C.; Wan, H.; Hadjipanayis, G. C.
  • Journal of Applied Physics, Vol. 67, Issue 9
  • DOI: 10.1063/1.344747

Hard magnetic phase in rapidly quenched Zr-Co-B alloys
journal, January 1990

  • Ishikawa, T.; Ohmori, K.
  • IEEE Transactions on Magnetics, Vol. 26, Issue 5
  • DOI: 10.1109/20.104381

Magnetic properties, phase evolution, and coercivity mechanism of CoxZr98−xB2 (x=74−86) nanocomposites
journal, May 2005

  • Chen, L. Y.; Chang, H. W.; Chiu, C. H.
  • Journal of Applied Physics, Vol. 97, Issue 10
  • DOI: 10.1063/1.1853275

Magnetic properties enhancement of melt spun CoZrB ribbons by elemental substitutions
journal, November 2013


Effects of Mo additive on structure and magnetic properties of Co82Zr18 alloy
journal, April 2009


Effect of annealing on nanostructure and magnetic properties of Zr2Co11 material
journal, August 2014


Assembly of uniaxially aligned rare-earth-free nanomagnets
journal, September 2012

  • Balamurugan, B.; Das, B.; Shah, V. R.
  • Applied Physics Letters, Vol. 101, Issue 12
  • DOI: 10.1063/1.4753950

Novel Nanostructured Rare-Earth-Free Magnetic Materials with High Energy Products
journal, August 2013

  • Balasubramanian, Balamurugan; Das, Bhaskar; Skomski, Ralph
  • Advanced Materials, Vol. 25, Issue 42
  • DOI: 10.1002/adma.201302704

The influence of quenching rate on the magnetic properties of microcrystalline alloys Co 80 Zr 20− x B x
journal, May 1990

  • Stroink, G.; Stadnik, Z. M.; Viau, G.
  • Journal of Applied Physics, Vol. 67, Issue 9
  • DOI: 10.1063/1.344717

The origin of the coercivity in Co-Zr system alloys
journal, September 2003


Hard magnetic properties in melt-spun Co80Zr18−xMoxB2 alloys
journal, April 2010


Exploring the Structural Complexity of Intermetallic Compounds by an Adaptive Genetic Algorithm
journal, January 2014


What is responsible for the magnetic hardness in Co-Zr(-B) alloys?
journal, December 1991


An adaptive genetic algorithm for crystal structure prediction
journal, December 2013


Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers
journal, April 2004


Origins of the universal binding-energy relation
journal, April 1988


Potfit: effective potentials from ab initio data
journal, March 2007

  • Brommer, Peter; Gähler, Franz
  • Modelling and Simulation in Materials Science and Engineering, Vol. 15, Issue 3
  • DOI: 10.1088/0965-0393/15/3/008

Effective potentials for quasicrystals from ab-initio data
journal, February 2006


Projector augmented-wave method
journal, December 1994


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


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

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

A technique for relativistic spin-polarised calculations
journal, August 1977


Effects of alloying and strain on the magnetic properties of Fe 16 N 2
journal, July 2013


High performance Co–Zr–B melt-spun ribbons
journal, April 2003


Microstructures of Co–Zr–B alloys produced by melt-spinning technique
journal, September 2013


Preparation and magnetic properties of amorphous Co–Zr–B alloy nano-powders
journal, February 2008


Constituents of magnetic anisotropy and a screening of spin–orbit coupling in solids
journal, September 2014


Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021


High-resolution X-ray luminescence extension imaging
journal, February 2021


Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020


New microcrystalline hard magnets in a Co-Zr-B alloy system
conference, January 1989


Hard magnetic phase in rapidly quenched Zr-Co-B alloys
conference, January 1990


Works referencing / citing this record:

New structures of Fe 3 S for rare-earth-free permanent magnets
journal, January 2018

  • Yu, Shu; Zhao, Xin; Wu, Shunqing
  • Journal of Physics D: Applied Physics, Vol. 51, Issue 7
  • DOI: 10.1088/1361-6463/aaa58b

Microstructure versus magnetic properties correlations in melt-spun Hf-Zr-Co-Fe-B alloys: role of thermal treatment
journal, June 2018

  • Christopher, Nithya; Anand, Kritika; Srivastava, A. K.
  • Materials Research Express, Vol. 5, Issue 6
  • DOI: 10.1088/2053-1591/aac863