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Title: Structures, phase transitions, and magnetic properties of C o 3 Si from first-principles calculations

Abstract

Co3Si was recently reported to exhibit remarkable magnetic properties in the nanoparticle form [Appl. Phys. Lett. 108, 152406 (2016)], yet better understanding of this material is to be promoted. Here we report a study on the crystal structures of Co3Si using adaptive genetic algorithm, and discuss its electronic and magnetic properties from first-principles calculations. Several competing phases of Co3Si have been revealed from our calculations. We show that the hexagonal Co3Si structure reported in experiments has lower energy in non-magnetic state than ferromagnetic state at zero temperature. The ferromagnetic state of the hexagonal structure is dynamically unstable with imaginary phonon modes and transforms to a new orthorhombic structure, which is confirmed by our structure searches to have the lowest energy for both Co3Si and Co3Ge. Magnetic properties of the experimental hexagonal structure and the lowest-energy structures obtained from our structure searches are investigated in detail.

Authors:
 [1];  [2];  [2];  [1];  [1];  [1]
+ Show Author Affiliations
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy; Xiamen Univ. (China). Dept. of Physics
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1544380
Alternate Identifier(s):
OSTI ID: 1371501
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 96; Journal Issue: 2; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Zhao, Xin, Yu, Shu, Wu, Shunqing, Nguyen, Manh Cuong, Wang, Cai-Zhuang, and Ho, Kai-Ming. Structures, phase transitions, and magnetic properties of Co3Si from first-principles calculations. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.96.024422.
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Zhao, Xin, Yu, Shu, Wu, Shunqing, Nguyen, Manh Cuong, Wang, Cai-Zhuang, & Ho, Kai-Ming. Structures, phase transitions, and magnetic properties of Co3Si from first-principles calculations. United States. https://doi.org/10.1103/PhysRevB.96.024422
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Zhao, Xin, Yu, Shu, Wu, Shunqing, Nguyen, Manh Cuong, Wang, Cai-Zhuang, and Ho, Kai-Ming. Fri . "Structures, phase transitions, and magnetic properties of Co3Si from first-principles calculations". United States. https://doi.org/10.1103/PhysRevB.96.024422. https://www.osti.gov/servlets/purl/1544380.
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@article{osti_1544380,
title = {Structures, phase transitions, and magnetic properties of Co3Si from first-principles calculations},
author = {Zhao, Xin and Yu, Shu and Wu, Shunqing and Nguyen, Manh Cuong and Wang, Cai-Zhuang and Ho, Kai-Ming},
abstractNote = {Co3Si was recently reported to exhibit remarkable magnetic properties in the nanoparticle form [Appl. Phys. Lett. 108, 152406 (2016)], yet better understanding of this material is to be promoted. Here we report a study on the crystal structures of Co3Si using adaptive genetic algorithm, and discuss its electronic and magnetic properties from first-principles calculations. Several competing phases of Co3Si have been revealed from our calculations. We show that the hexagonal Co3Si structure reported in experiments has lower energy in non-magnetic state than ferromagnetic state at zero temperature. The ferromagnetic state of the hexagonal structure is dynamically unstable with imaginary phonon modes and transforms to a new orthorhombic structure, which is confirmed by our structure searches to have the lowest energy for both Co3Si and Co3Ge. Magnetic properties of the experimental hexagonal structure and the lowest-energy structures obtained from our structure searches are investigated in detail.},
doi = {10.1103/PhysRevB.96.024422},
journal = {Physical Review B},
number = 2,
volume = 96,
place = {United States},
year = {Fri Jul 14 00:00:00 EDT 2017},
month = {Fri Jul 14 00:00:00 EDT 2017}
}
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Journal Article:
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https://doi.org/10.1103/PhysRevB.96.024422
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Cited by: 6 works
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Figures / Tables:

FIG. 1 FIG. 1: (a) Formation energy convex hull of the Co-Si system. The formation energies are calculated as: EF(CocSi1-c) = E(CocSi1-c) ‒ cE(Co) ‒ (1‒c)E(Si), where 0 ≤ c ≤ 1 and energies of the hcp Co and diamond Si are used as references. All the phases observed in experiments aremore » indicated by open circles (green), while the Co3Si structure obtained from AGA is indicated by open diamond (red). The convex hull is constructed as the solid lines and the stable phases based on the zero temperature convex hulls are indicated by solid squares (blue). (b) The crystal structure of high temperature Co3Si phase (h-Co3Si) observed in experiments. (c) The new, lowest-energy structure (o-Co3Si) found in our AGA searches. In (b) and (c), the bonds between Si and Co atoms are connected.« less
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Works referenced in this record:

Stabilization of the tetragonal distortion of Fe x Co 1 − x alloys by C impurities: A potential new permanent magnet
journal, April 2014

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

Combinatorial exploration of rare-earth-free permanent magnets: Magnetic and microstructural properties of Fe-Co-W thin films
journal, January 2013

  • Gao, T. R.; Wu, Y. Q.; Fackler, S.
  • Applied Physics Letters, Vol. 102, Issue 2
  • DOI: 10.1063/1.4775581

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

The crystal structure of Co2Si
journal, February 1955

Giant Magnetic Anisotropy in Tetragonal FeCo Alloys
journal, July 2004

Phase diagrams of the ternary systems Mn, Fe, Co, NiSiN
journal, October 1987

Phase stability and electronic structure of ScAl 3 and ZrAl 3 and of Sc-stabilized cubic ZrAl 3 precipitates
journal, June 1990

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

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

New material for permanent magnets on a base of Nd and Fe (invited)
journal, March 1984

  • Sagawa, M.; Fujimura, S.; Togawa, N.
  • Journal of Applied Physics, Vol. 55, Issue 6
  • DOI: 10.1063/1.333572

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

Dependence of Magnetic Anisotropy Energy on c / a Ratio of X 2 Fe 14 B (X = Y, Pr, Dy)
journal, November 2014

Applications of rare earth permanent magnets
journal, May 1996

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

First principles phonon calculations in materials science
journal, November 2015

Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
journal, June 1984

Challenge to the Synthesis of α''-Fe 16 N 2 Compound Nanoparticle with High Saturation Magnetization for Rare Earth Free New Permanent Magnetic Material
journal, July 2013

  • Ogawa, Tomoyuki; Ogata, Yasunobu; Gallage, Ruwan
  • Applied Physics Express, Vol. 6, Issue 7
  • DOI: 10.7567/APEX.6.073007

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

The Co-Si (Cobalt-Silicon) system
journal, October 1991

  • Ishida, K.; Nishizawa, T.; Schlesinger, M. E.
  • Journal of Phase Equilibria, Vol. 12, Issue 5
  • DOI: 10.1007/BF02645074

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

Molecular Geometry Optimization with a Genetic Algorithm
journal, July 1995

Magnetic anisotropy and magnetostriction in tetragonal and cubic Ni
journal, June 1997

Discovery of process-induced tetragonality in equiatomic ferromagnetic FeNi
journal, September 2016

Phase equilibria in cobalt-rich portions of the Co-Si and Co-Ge systems
journal, April 1990

Experimental and first principle calculation of CoxNi(1−x)Si solid solution structural stability
journal, October 2008

Current status and recent topics of rare-earth permanent magnets
journal, January 2011

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

Metastable cobalt nitride structures with high magnetic anisotropy for rare-earth free magnets
journal, January 2016

  • Zhao, Xin; Ke, Liqin; Wang, Cai-Zhuang
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 46
  • DOI: 10.1039/C6CP06024B

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1323224

Experimental investigation and thermodynamic description of the Co–Si system
journal, December 2006

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

Large magnetic anisotropy predicted for rare-earth-free F e 16 − x C o x N 2 alloys
journal, December 2016

High-coercivity magnetism in nanostructures with strong easy-plane anisotropy
journal, April 2016

  • Balasubramanian, Balamurugan; Manchanda, Priyanka; Skomski, Ralph
  • Applied Physics Letters, Vol. 108, Issue 15
  • DOI: 10.1063/1.4945987

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

A generalized solid-state nudged elastic band method
journal, February 2012

  • Sheppard, Daniel; Xiao, Penghao; Chemelewski, William
  • The Journal of Chemical Physics, Vol. 136, Issue 7
  • DOI: 10.1063/1.3684549

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

First principles phonon calculations in materials science
preprint, January 2015

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    Figures / Tables found in this record:

    FIG. 1 (p. 6)figure
    FIG. 2 (p. 9)figure
    FIG. 3 (p. 10)figure
    FIG. 4 (p. 13)figure
    Fig. 5 (p. 14)figure
    FIG. 6 (p. 16)figure
    FIG. 7 (p. 19)figure
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