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Title: First-principles investigation of diffusion and defect properties of Fe and Ni in Cr 2 O 3

Authors:
ORCiD logo [1];  [1]
  1. Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1433759
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Name: Journal of Applied Physics Journal Volume: 123 Journal Issue: 15; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Rak, Zs., and Brenner, D. W. First-principles investigation of diffusion and defect properties of Fe and Ni in Cr 2 O 3. United States: N. p., 2018. Web. doi:10.1063/1.5013608.
Rak, Zs., & Brenner, D. W. First-principles investigation of diffusion and defect properties of Fe and Ni in Cr 2 O 3. United States. doi:10.1063/1.5013608.
Rak, Zs., and Brenner, D. W. Sat . "First-principles investigation of diffusion and defect properties of Fe and Ni in Cr 2 O 3". United States. doi:10.1063/1.5013608.
@article{osti_1433759,
title = {First-principles investigation of diffusion and defect properties of Fe and Ni in Cr 2 O 3},
author = {Rak, Zs. and Brenner, D. W.},
abstractNote = {},
doi = {10.1063/1.5013608},
journal = {Journal of Applied Physics},
number = 15,
volume = 123,
place = {United States},
year = {2018},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.5013608

Citation Metrics:
Cited by: 1 work
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Works referenced in this record:

Vacancies and Vacancy-Mediated Self Diffusion in Cr 2 O 3 : A First-Principles Study
journal, January 2017

  • Medasani, Bharat; Sushko, Maria L.; Rosso, Kevin M.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 3
  • DOI: 10.1021/acs.jpcc.7b00071

Charged vacancy diffusion in chromium oxide crystal: DFT and DFT+U predictions
journal, December 2016

  • Gray, Corinne; Lei, Yinkai; Wang, Guofeng
  • Journal of Applied Physics, Vol. 120, Issue 21
  • DOI: 10.1063/1.4970882

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

Growth mechanism of Cr2O3 scales: oxygen and chromium diffusion, oxidation kinetics and effect of yttrium
journal, July 1996


Projector augmented-wave method
journal, December 1994


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


Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976


Mixing and non-stoichiometry in Fe–Ni–Cr–Zn–O spinel compounds: density functional theory calculations
journal, January 2013

  • Andersson, David A.; Stanek, Christopher R.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 37
  • DOI: 10.1039/c3cp50312g

Challenges for Density Functional Theory
journal, December 2011

  • Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr200107z

Chromium transport through Cr2O3 scales I. On lattice diffusion of chromium
journal, April 1982

  • Kofstad, P.; Lillerud, K. P.
  • Oxidation of Metals, Vol. 17, Issue 3-4
  • DOI: 10.1007/BF00738381

Structural, Magnetic, Electronic, Defect, and Diffusion Properties of Cr 2 O 3 : A DFT+ U Study
journal, July 2014

  • Lebreau, François; Islam, Mazharul M.; Diawara, Boubakar
  • The Journal of Physical Chemistry C, Vol. 118, Issue 31
  • DOI: 10.1021/jp5039943

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


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


Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion
journal, October 1991


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Modeling the iron oxides and oxyhydroxides for the prediction of environmentally sensitive phase transformations
journal, March 2011


Anisotropic ion diffusion in α-Cr 2 O 3 : an atomistic simulation study
journal, January 2017

  • Cao, Penghui; Wells, Daniel; Short, Michael Philip
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 21
  • DOI: 10.1039/C7CP00838D

Inhomogeneous Electron Gas
journal, November 1964


Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943

A model of chemistry and thermal hydraulics in PWR fuel crud deposits
journal, July 2006


Formation enthalpies by mixing GGA and GGA + U calculations
journal, July 2011


Diffusion of iron in Cr2O3: polycrystals and thin films
journal, February 2005

  • Sabioni, A. C. S.; Huntz, A. M.; Silva, F.
  • Materials Science and Engineering: A, Vol. 392, Issue 1-2
  • DOI: 10.1016/j.msea.2004.09.033

Oxidation of Ni-Cr alloy at intermediate oxygen pressures. I. Diffusion mechanisms through the oxide layer
journal, October 2016


Multiphysics modeling of porous CRUD deposits in nuclear reactors
journal, November 2013


The density functional formalism, its applications and prospects
journal, July 1989


Relation between the oxidation growth rate of chromia scales and self-diffusion in Cr2O3
journal, January 1992

  • Sabioni, A. C. S.; Huntz, A. M.; Philibert, J.
  • Journal of Materials Science, Vol. 27, Issue 17
  • DOI: 10.1007/BF01166020

Atomistic Simulation of Defect Structures and Ion Transport in alpha-Fe2O3 and alpha-Cr2O3
journal, January 1988


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Diffusion of nickel in single- and polycrystalline Cr 2 O 3
journal, January 2008


A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Oxidation energies of transition metal oxides within the GGA + U framework
journal, May 2006


Anion Diffusion in alpha-Cr2O3
journal, February 1965


Diffusion in oxide scales: application to Cr2O3 scales
journal, January 1994

  • Huntz, A. M.; Tsai, S. C.
  • Journal of Materials Science Letters, Vol. 13, Issue 11
  • DOI: 10.1007/BF00271331

Diffusion of cations in chromia layers grown on iron-base alloys
journal, February 1992

  • Lobnig, R. E.; Schmidt, H. P.; Hennesen, K.
  • Oxidation of Metals, Vol. 37, Issue 1-2
  • DOI: 10.1007/BF00665632

Electron spectroscopies and partial excitation spectra in Cr2O3
journal, May 1996


Ab initio study of the (0001) surfaces of hematite and chromia: Influence of strong electronic correlations
journal, September 2004


Self-diffusion in cr 2 o 3 III. Chromium and oxygen grain-boundary diffusion in polycrystals
journal, September 1992


Electronic, magnetic and crystal structure of Cr 2 O 3 by theoretical methods
journal, November 1996


Self-diffusion in cr 2 o 3 II. Oxygen diffusion in single crystals
journal, September 1992


Self-diffusion in cr 2 o 3 I. Chromium diffusion in single crystals
journal, September 1992


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Crystal structure and isothermal compression of Fe2O3, Cr2O3, and V2O3 to 50 kbars
journal, January 1980

  • Finger, Larry W.; Hazen, Robert M.
  • Journal of Applied Physics, Vol. 51, Issue 10
  • DOI: 10.1063/1.327451