Multiscale model of metal alloy oxidation at grain boundaries

Sushko, Maria L.; Alexandrov, Vitaly; Schreiber, Daniel K.; Rosso, Kevin M.; Bruemmer, Stephen M.

doi:10.1063/1.4921940

Title: Multiscale model of metal alloy oxidation at grain boundaries

Authors:

Sushko, Maria L. ^[1]; Alexandrov, Vitaly ^[1]; Schreiber, Daniel K. ^[1]; Rosso, Kevin M. ^[1]; Bruemmer, Stephen M. ^[1]

Pacific Northwest National Laboratory, Richland, Washington 99352, USA

Publication Date:: Sun Jun 07 00:00:00 EDT 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1228697

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 142 Journal Issue: 21; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Sushko, Maria L., Alexandrov, Vitaly, Schreiber, Daniel K., Rosso, Kevin M., and Bruemmer, Stephen M. Multiscale model of metal alloy oxidation at grain boundaries.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4921940.

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                    Sushko, Maria L., Alexandrov, Vitaly, Schreiber, Daniel K., Rosso, Kevin M., & Bruemmer, Stephen M. Multiscale model of metal alloy oxidation at grain boundaries.  United States.  https://doi.org/10.1063/1.4921940

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                    Sushko, Maria L., Alexandrov, Vitaly, Schreiber, Daniel K., Rosso, Kevin M., and Bruemmer, Stephen M. Sun .  
"Multiscale model of metal alloy oxidation at grain boundaries".  United States.  https://doi.org/10.1063/1.4921940.

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@article{osti_1228697,

  title        = {Multiscale model of metal alloy oxidation at grain boundaries},

  author       = {Sushko, Maria L. and Alexandrov, Vitaly and Schreiber, Daniel K. and Rosso, Kevin M. and Bruemmer, Stephen M.},

  abstractNote = {},

  doi          = {10.1063/1.4921940},

  journal      = {Journal of Chemical Physics},

  number       = 21,

  volume       = 142,

  place        = {United States},

  year         = {Sun Jun 07 00:00:00 EDT 2015},

  month        = {Sun Jun 07 00:00:00 EDT 2015}

}

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https://doi.org/10.1063/1.4921940

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Title: Multiscale model of metal alloy oxidation at grain boundaries

Citation Formats

Transport processes during the growth of oxide films at elevated temperature journal, April 1985

Metal oxidation kinetics and the transition from thin to thick films journal, January 2012

First principles calculations of vacancy–vacancy interactions in nickel: thermal expansion effects journal, November 2010

Numerical Solution of 3D Poisson-Nernst-Planck Equations Coupled with Classical Density Functional Theory for Modeling Ion and Electron Transport in a Confined Environment journal, November 2014

Grain boundary depletion and migration during selective oxidation of Cr in a Ni–5Cr binary alloy exposed to high-temperature hydrogenated water journal, October 2014

Poisson-Nernst-Planck Equations for Simulating Biomolecular Diffusion-Reaction Processes II: Size Effects on Ionic Distributions and Diffusion-Reaction Rates journal, May 2011

Early Stage Oxidation Initiation at Different Grain Boundaries of fcc Fe–Cr Binary Alloy: A Computational Chemistry Study journal, February 2013

Mechanism of Li + /Electron Conductivity in Rutile and Anatase TiO 2 Nanoparticles journal, November 2010

Oxidation properties of transition metals journal, January 1975

CRC Handbook of Chemistry and Physics book, June 2014

Ab initio based multiscale modeling of alloy surface segregation journal, November 2012

Zur Halbleitertheorie der Sperrschicht- und Spitzengleichrichter journal, May 1939

Directly correlated transmission electron microscopy and atom probe tomography of grain boundary oxidation in a Ni–Al binary alloy exposed to high-temperature water journal, October 2013

Mean spherical model for asymmetric electrolytes: I. Method of solution journal, November 1975

Nanoscopic nickel aluminate spinel (NiAl2O4) formation during NiAl(111) oxidation journal, February 2007

Multiscale Simulations of Li Ion Conductivity in Solid Electrolyte journal, August 2011

Continuum Simulations of Acetylcholine Consumption by Acetylcholinesterase: A Poisson−Nernst−Planck Approach † journal, January 2008

Easy insight into space-charge effects on steady-state transport in oxide films journal, October 1979

Charge and Ion Transport in NiO and Aspects of Ni Oxidation from First Principles journal, January 2012

Corrosion Behavior of Ni-Base Alloys in Supercritical Water journal, February 2009

A theoretical analysis of the oxidation of FeSi alloys journal, January 1982

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

The morphological and structural development of internal oxides in nickel-aluminum alloys at high temperatures journal, October 1982

Diffusion behavior in Nickel–Aluminum and Aluminum–Uranium diluted alloys journal, October 2014

Structures of hard-sphere fluids from a modified fundamental-measure theory journal, December 2002

Ab Initio Modeling of Bulk and Intragranular Diffusion in Ni Alloys journal, April 2015

Theory of the oxidation of metals journal, January 1949

First-principles study of interstitial diffusion of oxygen in nickel chromium binary alloy journal, March 2012

Beitrag zur Theorie des Anlaufvorgangs journal, February 1933

Heats of Formation of Nickel and Cobalt Oxides (NiO and CoO) of Combustion Calorimetry journal, July 1954

Fundamental measure theory for hard-sphere mixtures: a review journal, January 2010

The mean spherical model for asymmetric electrolytes: thermodynamics and the pair correlation function journal, January 1978

Modeling selective intergranular oxidation of binary alloys journal, January 2015

Corrosion behavior of Alloy 690 in aerated supercritical water journal, January 2013

The mechanism of oxidation of dilute NiAl alloys at 800–1200°C journal, January 1977

Size Effects on Li + /Electron Conductivity in TiO 2 Nanoparticles journal, June 2010

Transport processes during the growth of oxide films at elevated temperature
journal, April 1985

Metal oxidation kinetics and the transition from thin to thick films
journal, January 2012

First principles calculations of vacancy–vacancy interactions in nickel: thermal expansion effects
journal, November 2010

Numerical Solution of 3D Poisson-Nernst-Planck Equations Coupled with Classical Density Functional Theory for Modeling Ion and Electron Transport in a Confined Environment
journal, November 2014

Grain boundary depletion and migration during selective oxidation of Cr in a Ni–5Cr binary alloy exposed to high-temperature hydrogenated water
journal, October 2014

Poisson-Nernst-Planck Equations for Simulating Biomolecular Diffusion-Reaction Processes II: Size Effects on Ionic Distributions and Diffusion-Reaction Rates
journal, May 2011

Early Stage Oxidation Initiation at Different Grain Boundaries of fcc Fe–Cr Binary Alloy: A Computational Chemistry Study
journal, February 2013

Mechanism of Li ⁺ /Electron Conductivity in Rutile and Anatase TiO ₂ Nanoparticles
journal, November 2010

Oxidation properties of transition metals
journal, January 1975

CRC Handbook of Chemistry and Physics
book, June 2014

Ab initio based multiscale modeling of alloy surface segregation
journal, November 2012

Zur Halbleitertheorie der Sperrschicht- und Spitzengleichrichter
journal, May 1939

Directly correlated transmission electron microscopy and atom probe tomography of grain boundary oxidation in a Ni–Al binary alloy exposed to high-temperature water
journal, October 2013

Mean spherical model for asymmetric electrolytes: I. Method of solution
journal, November 1975

Nanoscopic nickel aluminate spinel (NiAl2O4) formation during NiAl(111) oxidation
journal, February 2007

Multiscale Simulations of Li Ion Conductivity in Solid Electrolyte
journal, August 2011

Continuum Simulations of Acetylcholine Consumption by Acetylcholinesterase: A Poisson−Nernst−Planck Approach ^†
journal, January 2008

Easy insight into space-charge effects on steady-state transport in oxide films
journal, October 1979

Charge and Ion Transport in NiO and Aspects of Ni Oxidation from First Principles
journal, January 2012

Corrosion Behavior of Ni-Base Alloys in Supercritical Water
journal, February 2009

A theoretical analysis of the oxidation of FeSi alloys
journal, January 1982

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

The morphological and structural development of internal oxides in nickel-aluminum alloys at high temperatures
journal, October 1982

Diffusion behavior in Nickel–Aluminum and Aluminum–Uranium diluted alloys
journal, October 2014

Structures of hard-sphere fluids from a modified fundamental-measure theory
journal, December 2002

Ab Initio Modeling of Bulk and Intragranular Diffusion in Ni Alloys
journal, April 2015

Theory of the oxidation of metals
journal, January 1949

First-principles study of interstitial diffusion of oxygen in nickel chromium binary alloy
journal, March 2012

Beitrag zur Theorie des Anlaufvorgangs
journal, February 1933

Heats of Formation of Nickel and Cobalt Oxides (NiO and CoO) of Combustion Calorimetry
journal, July 1954

Fundamental measure theory for hard-sphere mixtures: a review
journal, January 2010

The mean spherical model for asymmetric electrolytes: thermodynamics and the pair correlation function
journal, January 1978

Modeling selective intergranular oxidation of binary alloys
journal, January 2015

Corrosion behavior of Alloy 690 in aerated supercritical water
journal, January 2013

The mechanism of oxidation of dilute NiAl alloys at 800–1200°C
journal, January 1977

Size Effects on Li ⁺ /Electron Conductivity in TiO ₂ Nanoparticles
journal, June 2010