On the interaction of solutes with grain boundaries

Dingreville, Remi Philippe Michel; Berbenni, Stephane

doi:10.1016/j.actamat.2015.11.017

Title: On the interaction of solutes with grain boundaries

Abstract

Solute segregation to grain boundaries is considered by modeling solute atoms as misfitting inclusions within a disclination structural unit model describing the grain boundary structure and its intrinsic stress field. The solute distribution around grain boundaries is described through Fermi–Dirac statistics of site occupancy. The susceptibility of hydrogen segregation to symmetric tilt grain boundaries is discussed in terms of the misorientation angle, the defect type characteristics at the grain boundary, temperature, and the prescribed bulk hydrogen fraction of occupied sites. Through this formalism, it is found that hydrogen trapping on grain boundaries clearly correlates with the grain boundary structure (i.e. type of structural unit composing the grain boundary), and the associated grain boundary misorientation. Specifically, for symmetric tilt grain boundaries about the [001] axis, grain boundaries composed of both B and C structural units show a lower segregation susceptibility than other grain boundaries. A direct correlation between the segregation susceptibility and the intrinsic net defect density is provided through the Frank–Bilby formalism. Moreover, the present formulation could prove to be a simple and useful model to identify classes of grain boundaries relevant to grain boundary engineering.

Authors:

Dingreville, Remi Philippe Michel ^[1]; Berbenni, Stephane ^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. de Lorraine, Metz (France)

Publication Date:: Sun Nov 01 00:00:00 EDT 2015

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1238646

Alternate Identifier(s):: OSTI ID: 1397684

Report Number(s):: SAND2015-10306J
Journal ID: ISSN 1359-6454; 611796

Grant/Contract Number:: AC04-94AL85000; DE–AC04–94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Acta Materialia

Additional Journal Information:: Journal Volume: 104; Journal Issue: C; Journal ID: ISSN 1359-6454

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Dingreville, Remi Philippe Michel, and Berbenni, Stephane. On the interaction of solutes with grain boundaries.  United States: N. p., 2015. 
Web.  doi:10.1016/j.actamat.2015.11.017.

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                    Dingreville, Remi Philippe Michel, & Berbenni, Stephane. On the interaction of solutes with grain boundaries.  United States.  https://doi.org/10.1016/j.actamat.2015.11.017

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                    Dingreville, Remi Philippe Michel, and Berbenni, Stephane. Sun .  
"On the interaction of solutes with grain boundaries".  United States.  https://doi.org/10.1016/j.actamat.2015.11.017.  https://www.osti.gov/servlets/purl/1238646.

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@article{osti_1238646,

  title        = {On the interaction of solutes with grain boundaries},

  author       = {Dingreville, Remi Philippe Michel and Berbenni, Stephane},

  abstractNote = {Solute segregation to grain boundaries is considered by modeling solute atoms as misfitting inclusions within a disclination structural unit model describing the grain boundary structure and its intrinsic stress field. The solute distribution around grain boundaries is described through Fermi–Dirac statistics of site occupancy. The susceptibility of hydrogen segregation to symmetric tilt grain boundaries is discussed in terms of the misorientation angle, the defect type characteristics at the grain boundary, temperature, and the prescribed bulk hydrogen fraction of occupied sites. Through this formalism, it is found that hydrogen trapping on grain boundaries clearly correlates with the grain boundary structure (i.e. type of structural unit composing the grain boundary), and the associated grain boundary misorientation. Specifically, for symmetric tilt grain boundaries about the [001] axis, grain boundaries composed of both B and C structural units show a lower segregation susceptibility than other grain boundaries. A direct correlation between the segregation susceptibility and the intrinsic net defect density is provided through the Frank–Bilby formalism. Moreover, the present formulation could prove to be a simple and useful model to identify classes of grain boundaries relevant to grain boundary engineering.},

  doi          = {10.1016/j.actamat.2015.11.017},

  journal      = {Acta Materialia},

  number       = C,

  volume       = 104,

  place        = {United States},

  year         = {Sun Nov 01 00:00:00 EDT 2015},

  month        = {Sun Nov 01 00:00:00 EDT 2015}

}

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Works referenced in this record:

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Works referencing / citing this record:

Segregation competition and complexion coexistence within a polycrystalline grain boundary network
preprint, January 2021

Garg, P.; Pan, Z.; Turlo, V.
arXiv
DOI: 10.48550/arxiv.2103.16678

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Similar Records

Title: On the interaction of solutes with grain boundaries

Abstract

Citation Formats

Influence of solute Segregation on grain-boundary energy and self-diffusion journal, September 1977

The effect of solute atoms on the energy and structure of grain boundaries journal, April 1977

Reducing grain boundary, dislocation line and vacancy formation energies by solute segregation. I. Theoretical background journal, September 2007

Moving Dislocations and Solute Atoms journal, June 1956

The influence of segregation on grain boundary cohesion journal, September 1977

Effects of segregation on grain-boundary cohesion: A density-functional cluster model of boron and sulfur in nickel journal, January 1987

Dislocation Theory of Yielding and Strain Ageing of Iron journal, January 1949

Segregation of solute atoms during strain aging journal, May 1961

The effects of strain-ageing due to interstitial solutes on the mechanical properties of metals journal, January 1971

Solute segregation and boundary structural change during grain growth journal, April 1983

Grain coarsening inhibited by solute segregation journal, January 2002

Hardening in Creep of Alumina by Zirconium Segregation at the Grain Boundary journal, January 2005

Role of segregating dopants on the improved creep resistance of aluminum oxide journal, November 1999

Solute Segregation and Grain-Boundary Impedance in High-Purity Stabilized Zirconia journal, May 1996

Reducing grain boundary, dislocation line and vacancy formation energies by solute segregationII. Experimental evidence and consequences journal, September 2007

The effect of self-stress on diffusion in solids journal, October 1982

Interstitial solute trapping by edge dislocations journal, November 1985

Mechanics of the hydrogendashdislocationdashimpurity interactions—I. Increasing shear modulus journal, January 1995

The Chemistry of Deformation: How Solutes Soften Pure Metals journal, December 2005

Modeling a distribution of point defects as misfitting inclusions in stressed solids journal, May 2014

On the Interactions of Dislocations and Solute Atoms journal, March 1950

The interaction of solutes with dislocation walls journal, February 1957

The binding force between an edge dislocation and a fermi-dirac solute atmosphere journal, March 1982

The binding force between a peierls-nabarro edge dislocation and a fermi-dirac solute atmosphere journal, November 1982

Disclination model of high angle grain boundaries journal, June 1972

Energy of grain boundaries between cusp misorientations journal, May 1975

Disclination-structural unit model of grain boundaries journal, May 1989

Disclination grain boundary model with plastic deformation by dislocations journal, January 1995

On the disclination-structural unit model of grain boundaries journal, April 2000

Application of disclination concept to solid structures journal, August 2009

Grain boundary and triple junction energies in crystalline media: A disclination based approach journal, November 2011

Continuous modeling of the structure of symmetric tilt boundaries journal, March 2014

Theory of disclinations: IV. Straight disclinations journal, September 1973

On the Structure of Tilt Grain Boundaries in Cubic Metals I. Symmetrical Tilt Boundaries journal, March 1983

Relationships between grain boundary structure and energy journal, May 1986

On the average misorientation angle of general tilt boundaries journal, November 1989

Hydrogen induced lattice expansion in nickel journal, August 1983

Grain size and grain-boundary effects on diffusion and trapping of hydrogen in pure nickel journal, November 2012

Duality of dislocation content of grain boundaries journal, September 2006

Coupling grain boundary motion to shear deformation journal, November 2006

A micromechanics-based model for shear-coupled grain boundary migration in bicrystals journal, May 2013

A multiscale model of grain boundary structure and energy: From atomistics to a continuum description journal, January 2015

Segregation competition and complexion coexistence within a polycrystalline grain boundary network preprint, January 2021

Influence of solute Segregation on grain-boundary energy and self-diffusion
journal, September 1977

The effect of solute atoms on the energy and structure of grain boundaries
journal, April 1977

Reducing grain boundary, dislocation line and vacancy formation energies by solute segregation. I. Theoretical background
journal, September 2007

Moving Dislocations and Solute Atoms
journal, June 1956

The influence of segregation on grain boundary cohesion
journal, September 1977

Effects of segregation on grain-boundary cohesion: A density-functional cluster model of boron and sulfur in nickel
journal, January 1987

Dislocation Theory of Yielding and Strain Ageing of Iron
journal, January 1949

Segregation of solute atoms during strain aging
journal, May 1961

The effects of strain-ageing due to interstitial solutes on the mechanical properties of metals
journal, January 1971

Solute segregation and boundary structural change during grain growth
journal, April 1983

Grain coarsening inhibited by solute segregation
journal, January 2002

Hardening in Creep of Alumina by Zirconium Segregation at the Grain Boundary
journal, January 2005

Role of segregating dopants on the improved creep resistance of aluminum oxide
journal, November 1999

Solute Segregation and Grain-Boundary Impedance in High-Purity Stabilized Zirconia
journal, May 1996

Reducing grain boundary, dislocation line and vacancy formation energies by solute segregationII. Experimental evidence and consequences
journal, September 2007

The effect of self-stress on diffusion in solids
journal, October 1982

Interstitial solute trapping by edge dislocations
journal, November 1985

Mechanics of the hydrogendashdislocationdashimpurity interactions—I. Increasing shear modulus
journal, January 1995

The Chemistry of Deformation: How Solutes Soften Pure Metals
journal, December 2005

Modeling a distribution of point defects as misfitting inclusions in stressed solids
journal, May 2014

On the Interactions of Dislocations and Solute Atoms
journal, March 1950

The interaction of solutes with dislocation walls
journal, February 1957

The binding force between an edge dislocation and a fermi-dirac solute atmosphere
journal, March 1982

The binding force between a peierls-nabarro edge dislocation and a fermi-dirac solute atmosphere
journal, November 1982

Disclination model of high angle grain boundaries
journal, June 1972

Energy of grain boundaries between cusp misorientations
journal, May 1975

Disclination-structural unit model of grain boundaries
journal, May 1989

Disclination grain boundary model with plastic deformation by dislocations
journal, January 1995

On the disclination-structural unit model of grain boundaries
journal, April 2000

Application of disclination concept to solid structures
journal, August 2009

Grain boundary and triple junction energies in crystalline media: A disclination based approach
journal, November 2011

Continuous modeling of the structure of symmetric tilt boundaries
journal, March 2014

Theory of disclinations: IV. Straight disclinations
journal, September 1973

On the Structure of Tilt Grain Boundaries in Cubic Metals I. Symmetrical Tilt Boundaries
journal, March 1983

Relationships between grain boundary structure and energy
journal, May 1986

On the average misorientation angle of general tilt boundaries
journal, November 1989

Hydrogen induced lattice expansion in nickel
journal, August 1983

Grain size and grain-boundary effects on diffusion and trapping of hydrogen in pure nickel
journal, November 2012

Duality of dislocation content of grain boundaries
journal, September 2006

Coupling grain boundary motion to shear deformation
journal, November 2006

A micromechanics-based model for shear-coupled grain boundary migration in bicrystals
journal, May 2013

A multiscale model of grain boundary structure and energy: From atomistics to a continuum description
journal, January 2015

Segregation competition and complexion coexistence within a polycrystalline grain boundary network
preprint, January 2021