Misoriented grain boundaries vicinal to the (111) <11¯0> twin in nickel part II: Thermodynamics of hydrogen segregation

O’Brien, Christopher J.; Foiles, Stephen M.

doi:10.1080/14786435.2016.1163434

Title: Misoriented grain boundaries vicinal to the (111) <11¯0> twin in nickel part II: Thermodynamics of hydrogen segregation

Abstract

Grain boundary engineered materials are of immense interest for their resistance to hydrogen embrittlement. This work builds on the work undertaken in Part I on the thermodynamic stability and structure of misoriented grain boundaries vicinal to the Σ3 (111) <11¯0> (coherent-twin) boundary to examine hydrogen segregation to those boundaries. The segregation of hydrogen reflects the asymmetry of the boundary structure with the sense of rotation of the grains about the coherent-twin boundary, and the temperature-dependent structural transition present in one sense of misorientation. This work also finds that the presence of hydrogen affects a change in structure of the boundaries with increasing concentration. The structural change effects only one sense of misorientation and results in the reduction in length of the emitted stacking faults. Moreover, the structural change results in the generation of occupied sites populated by more strongly bound hydrogen. The improved understanding of misoriented twin grain boundary structure and the effect on hydrogen segregation resulting from this work is relevant to higher length-scale models. To that end, we examine commonly used metrics such as free volume and atomic stress at the boundary. In conclusion, free volume is found not to be useful as a surrogate for predicting themore »« less

Authors:

O’Brien, Christopher J. ^[1]; Foiles, Stephen M. ^[1]

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

Publication Date:: Tue Apr 19 00:00:00 EDT 2016

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

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

OSTI Identifier:: 1263646

Report Number(s):: SAND-2016-3147J
Journal ID: ISSN 1478-6435; 644873

Grant/Contract Number:: AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Philosophical Magazine (2003, Print)

Additional Journal Information:: Journal Name: Philosophical Magazine (2003, Print); Journal Volume: 96; Journal Issue: 14; Journal ID: ISSN 1478-6435

Publisher:: Taylor & Francis

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; misorientation; twins; grain boundaries; nickel; hydrogen in metals; interfacial segregation; grain boundary engineering; hydrogen embrittlement

Citation Formats


                    O’Brien, Christopher J., and Foiles, Stephen M. Misoriented grain boundaries vicinal to the (111) <11¯0> twin in nickel part II: Thermodynamics of hydrogen segregation.  United States: N. p., 2016. 
Web.  doi:10.1080/14786435.2016.1163434.

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                    O’Brien, Christopher J., & Foiles, Stephen M. Misoriented grain boundaries vicinal to the (111) <11¯0> twin in nickel part II: Thermodynamics of hydrogen segregation.  United States.  https://doi.org/10.1080/14786435.2016.1163434

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                    O’Brien, Christopher J., and Foiles, Stephen M. Tue .  
"Misoriented grain boundaries vicinal to the (111) <11¯0> twin in nickel part II: Thermodynamics of hydrogen segregation".  United States.  https://doi.org/10.1080/14786435.2016.1163434.  https://www.osti.gov/servlets/purl/1263646.

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@article{osti_1263646,

  title        = {Misoriented grain boundaries vicinal to the (111) <11¯0> twin in nickel part II: Thermodynamics of hydrogen segregation},

  author       = {O’Brien, Christopher J. and Foiles, Stephen M.},

  abstractNote = {Grain boundary engineered materials are of immense interest for their resistance to hydrogen embrittlement. This work builds on the work undertaken in Part I on the thermodynamic stability and structure of misoriented grain boundaries vicinal to the Σ3 (111) <11¯0> (coherent-twin) boundary to examine hydrogen segregation to those boundaries. The segregation of hydrogen reflects the asymmetry of the boundary structure with the sense of rotation of the grains about the coherent-twin boundary, and the temperature-dependent structural transition present in one sense of misorientation. This work also finds that the presence of hydrogen affects a change in structure of the boundaries with increasing concentration. The structural change effects only one sense of misorientation and results in the reduction in length of the emitted stacking faults. Moreover, the structural change results in the generation of occupied sites populated by more strongly bound hydrogen. The improved understanding of misoriented twin grain boundary structure and the effect on hydrogen segregation resulting from this work is relevant to higher length-scale models. To that end, we examine commonly used metrics such as free volume and atomic stress at the boundary. In conclusion, free volume is found not to be useful as a surrogate for predicting the degree of hydrogen segregation, whereas the volumetric virial stress reliably predicts the locations of hydrogen segregation and exclusion at concentrations below saturation or the point where structural changes are induced by increasing hydrogen concentration.},

  doi          = {10.1080/14786435.2016.1163434},

  journal      = {Philosophical Magazine (2003, Print)},

  number       = 14,

  volume       = 96,

  place        = {United States},

  year         = {Tue Apr 19 00:00:00 EDT 2016},

  month        = {Tue Apr 19 00:00:00 EDT 2016}

}

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Works referencing / citing this record:

A machine learning approach to model solute grain boundary segregation
journal, November 2018

Huber, Liam; Hadian, Raheleh; Grabowski, Blazej
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A machine learning approach to model solute grain boundary segregation
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Huber, Liam; Hadian, Raheleh; Grabowski, Blazej
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Similar Records

Title: Misoriented grain boundaries vicinal to the (111) <11¯0> twin in nickel part II: Thermodynamics of hydrogen segregation

Abstract

Citation Formats

Grain-boundary engineering markedly reduces susceptibility to intergranular hydrogen embrittlement in metallic materials journal, August 2009

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

The dual role of coherent twin boundaries in hydrogen embrittlement journal, February 2015

Intergranular fracture of nickel: the effect of hydrogen-sulfur co-segregation journal, July 1987

Testing continuum concepts for hydrogen embrittlement in metals using atomistics journal, March 2010

A Nanoscale Study of Dislocation Nucleation at the Crack Tip in the Nickel-Hydrogen System journal, October 2010

Hydrogen embrittlement in nickel, visited by first principles modeling, cohesive zone simulation and nanomechanical testing journal, December 2015

Traction–separation relationships for hydrogen induced grain boundary embrittlement in nickel via molecular dynamics simulations journal, January 2016

Hydrogen-enhanced dislocation activity and vacancy formation during nanoindentation of nickel journal, September 2009

Grain Boundary Contributions to Hydrogen-Affected Plasticity in Ni-201 journal, July 2014

Hydrogen-Induced Superabundant Vacancies and Diffusion Enhancement in Some FCC Metals journal, April 2001

Superabundant vacancy formation in Ni–H alloys journal, November 2001

Hydrogen effects on nanovoid nucleation at nickel grain boundaries journal, February 2008

Agglomeration of hydrogen-induced vacancies in nickel journal, December 1995

First-Principles Study of Superabundant Vacancy Formation in Metal Hydrides journal, July 2005

Hydrogen-induced intergranular failure in nickel revisited journal, April 2012

The diffusion and trapping of hydrogen along the grain boundaries in polycrystalline nickel journal, January 2012

Solute-atom segregation to 〈110〉 symmetric tilt grain boundaries journal, August 1997

Hydrogen effects on the character of dislocations in high-purity aluminum journal, August 1999

Atomic Structure of Grain Boundaries and Intergranular Segregation journal, December 1982

Grain-boundary dissociation by the emission of stacking faults journal, February 1996

The structure of high-angle grain boundaries journal, November 1966

What does it mean to be special? The significance and application of the Brandon criterion journal, December 2006

Modifications to the microstructural topology in f.c.c. materials through thermomechanical processing journal, May 2000

Comparing calculated and measured grain boundary energies in nickel journal, September 2010

Five-parameter grain boundary distribution of commercially grain boundary engineered nickel and copper journal, June 2008

Nanocrystalline grain boundary engineering: Increasing Σ3 boundary fraction in pure Ni with thermomechanical treatments journal, March 2015

Quantitative tracking of grain structure evolution in a nanocrystalline metal during cyclic loading journal, January 2015

Structure-dependence of intergranular corrosion in high purity nickel journal, November 1990

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

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

Trapping of hydrogen to lattice defects in nickel journal, May 1995

Trapping of hydrogen to lattice defects in nickel journal, November 1997

Thermodynamics of the hydrogen-nickel system journal, December 1984

Thermodynamics of coherent interfaces under mechanical stresses. II. Application to atomistic simulation of grain boundaries journal, June 2012

Thermodynamics of coherent interfaces under mechanical stresses. I. Theory journal, June 2012

Structural characterization of deformed crystals by analysis of common atomic neighborhood journal, September 2007

Systematic analysis of local atomic structure combined with 3D computer graphics journal, March 1994

The H−Ni (Hydrogen-Nickel) system journal, October 1989

Effect of Fe Segregation on the Migration of a Non-Symmetric Σ5 Tilt Grain Boundary in Al journal, January 2005

On Modeling Hydrogen-Induced Crack Propagation Under Sustained Load journal, June 2014

Solute concentrations and stresses in nanograined H–Pd solid solution journal, August 2013

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

On the interaction of solutes with grain boundaries journal, February 2016

Structure and free volume of 〈110〉 symmetric tilt grain boundaries with the E structural unit journal, June 2007

A machine learning approach to model solute grain boundary segregation journal, November 2018

A machine learning approach to model solute grain boundary segregation collection, January 2018

Grain-boundary engineering markedly reduces susceptibility to intergranular hydrogen embrittlement in metallic materials
journal, August 2009

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

The dual role of coherent twin boundaries in hydrogen embrittlement
journal, February 2015

Intergranular fracture of nickel: the effect of hydrogen-sulfur co-segregation
journal, July 1987

Testing continuum concepts for hydrogen embrittlement in metals using atomistics
journal, March 2010

A Nanoscale Study of Dislocation Nucleation at the Crack Tip in the Nickel-Hydrogen System
journal, October 2010

Hydrogen embrittlement in nickel, visited by first principles modeling, cohesive zone simulation and nanomechanical testing
journal, December 2015

Traction–separation relationships for hydrogen induced grain boundary embrittlement in nickel via molecular dynamics simulations
journal, January 2016

Hydrogen-enhanced dislocation activity and vacancy formation during nanoindentation of nickel
journal, September 2009

Grain Boundary Contributions to Hydrogen-Affected Plasticity in Ni-201
journal, July 2014

Hydrogen-Induced Superabundant Vacancies and Diffusion Enhancement in Some FCC Metals
journal, April 2001

Superabundant vacancy formation in Ni–H alloys
journal, November 2001

Hydrogen effects on nanovoid nucleation at nickel grain boundaries
journal, February 2008

Agglomeration of hydrogen-induced vacancies in nickel
journal, December 1995

First-Principles Study of Superabundant Vacancy Formation in Metal Hydrides
journal, July 2005

Hydrogen-induced intergranular failure in nickel revisited
journal, April 2012

The diffusion and trapping of hydrogen along the grain boundaries in polycrystalline nickel
journal, January 2012

Solute-atom segregation to 〈110〉 symmetric tilt grain boundaries
journal, August 1997

Hydrogen effects on the character of dislocations in high-purity aluminum
journal, August 1999

Atomic Structure of Grain Boundaries and Intergranular Segregation
journal, December 1982

Grain-boundary dissociation by the emission of stacking faults
journal, February 1996

The structure of high-angle grain boundaries
journal, November 1966

What does it mean to be special? The significance and application of the Brandon criterion
journal, December 2006

Modifications to the microstructural topology in f.c.c. materials through thermomechanical processing
journal, May 2000

Comparing calculated and measured grain boundary energies in nickel
journal, September 2010

Five-parameter grain boundary distribution of commercially grain boundary engineered nickel and copper
journal, June 2008

Nanocrystalline grain boundary engineering: Increasing Σ3 boundary fraction in pure Ni with thermomechanical treatments
journal, March 2015

Quantitative tracking of grain structure evolution in a nanocrystalline metal during cyclic loading
journal, January 2015

Structure-dependence of intergranular corrosion in high purity nickel
journal, November 1990

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

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

Trapping of hydrogen to lattice defects in nickel
journal, May 1995

Trapping of hydrogen to lattice defects in nickel
journal, November 1997

Thermodynamics of the hydrogen-nickel system
journal, December 1984

Thermodynamics of coherent interfaces under mechanical stresses. II. Application to atomistic simulation of grain boundaries
journal, June 2012

Thermodynamics of coherent interfaces under mechanical stresses. I. Theory
journal, June 2012

Structural characterization of deformed crystals by analysis of common atomic neighborhood
journal, September 2007

Systematic analysis of local atomic structure combined with 3D computer graphics
journal, March 1994

The H−Ni (Hydrogen-Nickel) system
journal, October 1989

Effect of Fe Segregation on the Migration of a Non-Symmetric Σ5 Tilt Grain Boundary in Al
journal, January 2005

On Modeling Hydrogen-Induced Crack Propagation Under Sustained Load
journal, June 2014

Solute concentrations and stresses in nanograined H–Pd solid solution
journal, August 2013

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

On the interaction of solutes with grain boundaries
journal, February 2016

Structure and free volume of 〈110〉 symmetric tilt grain boundaries with the E structural unit
journal, June 2007

A machine learning approach to model solute grain boundary segregation
journal, November 2018

A machine learning approach to model solute grain boundary segregation
collection, January 2018