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Title: Effect of d electrons on defect properties in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys

Abstract

Here, the role of d electrons in determining distributions of formation and migration energies for point defects in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys (CSAs) are studied regarding electron density deformation flexibility based on first-principles calculations. The disordered state is taken into account by constructing special quasirandom structures. The migration barriers are determined by directly optimizing the saddle point. It is found that the formation energies of interstitials in CSAs are lower than those in pure Ni, whereas the formation energies of vacancies are higher. In both NiCoCr and NiCoFeCr, Co-related dumbbell interstitials exhibit lower formation energies. Notably, the distributions of migration energies for Cr interstitials and vacancies exhibit a remarkable overlap region. A detailed analysis of electronic properties reveals that the electronic charge deformation flexibility regarding eg to t2g transition has a dominant effect on defect energetics for different elements in CSAs. Thus the electron deformation ability is suggested as a key factor in understanding the peculiar defect behavior in CSAs.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [1]; ORCiD logo [3]
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  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering and Shull Wollan Center-Joint Inst. for Neutron Sciences and Dept. of Physics and Astronomy
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1427635
Alternate Identifier(s):
OSTI ID: 1416068
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 1; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; Defects; electronic structure; disordered alloys

Citation Formats

Zhao, Shijun, Egami, Takeshi, Stocks, G. Malcolm, and Zhang, Yanwen. Effect of d electrons on defect properties in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys. United States: N. p., 2018. Web. doi:10.1103/PhysRevMaterials.2.013602.
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Zhao, Shijun, Egami, Takeshi, Stocks, G. Malcolm, & Zhang, Yanwen. Effect of d electrons on defect properties in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys. United States. https://doi.org/10.1103/PhysRevMaterials.2.013602
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Zhao, Shijun, Egami, Takeshi, Stocks, G. Malcolm, and Zhang, Yanwen. Mon . "Effect of d electrons on defect properties in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys". United States. https://doi.org/10.1103/PhysRevMaterials.2.013602. https://www.osti.gov/servlets/purl/1427635.
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@article{osti_1427635,
title = {Effect of d electrons on defect properties in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys},
author = {Zhao, Shijun and Egami, Takeshi and Stocks, G. Malcolm and Zhang, Yanwen},
abstractNote = {Here, the role of d electrons in determining distributions of formation and migration energies for point defects in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys (CSAs) are studied regarding electron density deformation flexibility based on first-principles calculations. The disordered state is taken into account by constructing special quasirandom structures. The migration barriers are determined by directly optimizing the saddle point. It is found that the formation energies of interstitials in CSAs are lower than those in pure Ni, whereas the formation energies of vacancies are higher. In both NiCoCr and NiCoFeCr, Co-related dumbbell interstitials exhibit lower formation energies. Notably, the distributions of migration energies for Cr interstitials and vacancies exhibit a remarkable overlap region. A detailed analysis of electronic properties reveals that the electronic charge deformation flexibility regarding eg to t2g transition has a dominant effect on defect energetics for different elements in CSAs. Thus the electron deformation ability is suggested as a key factor in understanding the peculiar defect behavior in CSAs.},
doi = {10.1103/PhysRevMaterials.2.013602},
journal = {Physical Review Materials},
number = 1,
volume = 2,
place = {United States},
year = {2018},
month = {1}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1103/PhysRevMaterials.2.013602
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Cited by: 83 works
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Figures / Tables:

Figure 1 Figure 1: Illustration of the transition process of a Ni interstitial in NiCoCr from a [100] Ni-Ni dumbbell to a [010] Ni-Cr dumbbell viewed from {100} plane: (a) Initial state, (b) transition state, (c) final state.
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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

Convergence acceleration of iterative sequences. the case of scf iteration
journal, July 1980

Magnetism and thermodynamics of defect-free Fe-Cr alloys
journal, September 2006

Projector augmented-wave method
journal, December 1994

Accurate electronic free energies of the 3 d , 4 d , and 5 d transition metals at high temperatures
journal, April 2017

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

Phase stability, physical properties and strengthening mechanisms of concentrated solid solution alloys
journal, October 2017

  • Wu, Z.; Troparevsky, M. C.; Gao, Y. F.
  • Current Opinion in Solid State and Materials Science, Vol. 21, Issue 5
  • DOI: 10.1016/j.cossms.2017.07.001

Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles
journal, May 2012

Influence of chemical disorder on energy dissipation and defect evolution in advanced alloys
journal, August 2016

  • Zhang, Yanwen; Jin, Ke; Xue, Haizhou
  • Journal of Materials Research, Vol. 31, Issue 16
  • DOI: 10.1557/jmr.2016.269

An Approximate Theory of Order in Alloys
journal, March 1950

Ab initio-based diffusion theory and tracer diffusion in Ni–Cr and Ni–Fe alloys
journal, October 2010

Short-Range Order and Long-Range Order Parameters
journal, May 1965

Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr
journal, April 2017

Magnetic ground state of Cr in density-functional theory
journal, May 2002

A critical review of high entropy alloys and related concepts
journal, January 2017

VORO++ : A three-dimensional Voronoi cell library in C++
journal, December 2009

  • Rycroft, Chris H.
  • Chaos: An Interdisciplinary Journal of Nonlinear Science, Vol. 19, Issue 4
  • DOI: 10.1063/1.3215722

Local Electronic Effects and Irradiation Resistance in High-Entropy Alloys
journal, August 2015

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni 0.5 Co 0.5 , Ni 0.5 Fe 0.5 , Ni 0.8 Fe 0.2 and Ni 0.8 Cr 0.2
journal, January 2016

  • Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 34
  • DOI: 10.1039/C6CP05161H

Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys
journal, October 2015

  • Zhang, Yanwen; Stocks, G. Malcolm; Jin, Ke
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms9736

Special quasirandom structures
journal, July 1990

Irradiation Resistance of Multicomponent Alloys
journal, September 2013

  • Egami, T.; Guo, W.; Rack, P. D.
  • Metallurgical and Materials Transactions A, Vol. 45, Issue 1
  • DOI: 10.1007/s11661-013-1994-2

Specific features of defect and mass transport in concentrated fcc alloys
journal, August 2016

A fracture-resistant high-entropy alloy for cryogenic applications
journal, September 2014

Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys
journal, July 2017

Stacking fault energies of face-centered cubic concentrated solid solution alloys
journal, August 2017

Atomic-level heterogeneity and defect dynamics in concentrated solid-solution alloys
journal, October 2017

  • Zhang, Yanwen; Zhao, Shijun; Weber, William J.
  • Current Opinion in Solid State and Materials Science, Vol. 21, Issue 5
  • DOI: 10.1016/j.cossms.2017.02.002

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

Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures
collection, January 2017

  • Zhang, Xi; Grabowski, Blazej; Körmann, Fritz
  • Universität Stuttgart
  • DOI: 10.18419/opus-11347
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    Works referencing / citing this record:

    Local electronic descriptors for solute-defect interactions in bcc refractory metals
    journal, October 2019

    Local-environment dependence of stacking fault energies in concentrated solid-solution alloys
    journal, February 2019

    • Zhao, Shijun; Osetsky, Yuri; Stocks, G. Malcolm
    • npj Computational Materials, Vol. 5, Issue 1
    • DOI: 10.1038/s41524-019-0150-y

    First-principles study of diffusion and interactions of hydrogen with silicon, phosphorus, and sulfur impurities in nickel
    journal, March 2019

    • Paranjape, Priyanvada; Gopal, Priya; Srinivasan, S. G.
    • Journal of Applied Physics, Vol. 125, Issue 12
    • DOI: 10.1063/1.5068777

    Influence of compositional complexity on interdiffusion in Ni-containing concentrated solid-solution alloys
    journal, March 2018

    First-principles study of He behavior in a NiCoFeCr concentrated solid–solution alloy
    journal, February 2019

    Atomistic simulation of defect-dislocation interactions in concentrated solid-solution alloys
    journal, October 2019

    Irradiation responses and defect behavior of single-phase concentrated solid solution alloys
    journal, September 2018

    • Yang, Tengfei; Li, Congyi; Zinkle, Steven J.
    • Journal of Materials Research, Vol. 33, Issue 19
    • DOI: 10.1557/jmr.2018.285

    Influence of compositional complexity on interdiffusion in Ni-containing concentrated solid-solution alloys [Supplemental Data]
    dataset, March 2018

    • Jin, Ke; Zhang, Chuan; Zhang, Fan
    • figshare-Supplementary information for journal article at DOI: 10.1080/21663831.2018.1446466, 1 DOCX file (49.53 kB)
    • DOI: 10.6084/m9.figshare.5956360

    First-principles study of He behavior in a NiCoFeCr concentrated solid–solution alloy
    text, January 2019

    First-principles study of He behavior in a NiCoFeCr concentrated solid–solution alloy
    text, January 2019

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      Figures / Tables found in this record:

      Figure 1 (p. 7)figure
      Table I (p. 9)table
      Figure 2 (p. 10)figure
      Figure 3 (p. 11)figure
      Figure 4 (p. 12)figure
      Figure 5 (p. 14)figure
      Figure 6 (p. 16)figure
      Table II (p. 17)table
      Figure 7 (p. 18)figure
      Table III (p. 20)table
      Figure 8 (p. 21)figure
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