An embedded-atom method potential parameterized for sulfur-induced embrittlement of nickel

Aksoy, Doruk; Dingreville, Rémi; Spearot, Douglas E.

doi:10.1088/1361-651X/ab4c48

Title: An embedded-atom method potential parameterized for sulfur-induced embrittlement of nickel

Abstract

The embrittling or strengthening effect of solute atoms at grain boundaries (GBs), commonly known as the embrittling potency, is a necessary thermodynamic property for characterizing the effects of solute segregation on GB fracture. One of the more technologically relevant material systems related to embrittlement is the Ni–S system where S has a deleterious effect on fracture behavior in polycrystalline Ni. Here, we develop a Ni–S embedded-atom method (EAM) interatomic potential that accounts for the embrittling behavior of S at Ni GBs. Results using this new interatomic potential are then compared to previous density functional theory studies and a reactive force-field potential via a layer-by-layer segregation analysis. Our potential shows strong agreement with existing literature and performs well in predicting properties that are not included in the fitting database. Finally, we calculate embrittling potencies and segregation energies for six [100] symmetric-tilt GBs using the new EAM potential. We observe that embrittling potency is dependent on GB structure, suggesting that specific GBs are more susceptible to sulfur-induced embrittlement.

Authors:

^[1];

^[2];

^[1]

Univ. of Florida, Gainesville, FL (United States)
Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)

Publication Date:: Tue Oct 29 00:00:00 EDT 2019

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1574457

Report Number(s):: SAND-2019-12123J
Journal ID: ISSN 0965-0393; 680156; TRN: US2001368

Grant/Contract Number:: AC04-94AL85000; NA0003525

Resource Type:: Accepted Manuscript

Journal Name:: Modelling and Simulation in Materials Science and Engineering

Additional Journal Information:: Journal Volume: 27; Journal Issue: 8; Journal ID: ISSN 0965-0393

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Aksoy, Doruk, Dingreville, Rémi, and Spearot, Douglas E. An embedded-atom method potential parameterized for sulfur-induced embrittlement of nickel.  United States: N. p., 2019. 
Web.  doi:10.1088/1361-651X/ab4c48.

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                    Aksoy, Doruk, Dingreville, Rémi, & Spearot, Douglas E. An embedded-atom method potential parameterized for sulfur-induced embrittlement of nickel.  United States.  https://doi.org/10.1088/1361-651X/ab4c48

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                    Aksoy, Doruk, Dingreville, Rémi, and Spearot, Douglas E. Tue .  
"An embedded-atom method potential parameterized for sulfur-induced embrittlement of nickel".  United States.  https://doi.org/10.1088/1361-651X/ab4c48.  https://www.osti.gov/servlets/purl/1574457.

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@article{osti_1574457,

  title        = {An embedded-atom method potential parameterized for sulfur-induced embrittlement of nickel},

  author       = {Aksoy, Doruk and Dingreville, Rémi and Spearot, Douglas E.},

  abstractNote = {The embrittling or strengthening effect of solute atoms at grain boundaries (GBs), commonly known as the embrittling potency, is a necessary thermodynamic property for characterizing the effects of solute segregation on GB fracture. One of the more technologically relevant material systems related to embrittlement is the Ni–S system where S has a deleterious effect on fracture behavior in polycrystalline Ni. Here, we develop a Ni–S embedded-atom method (EAM) interatomic potential that accounts for the embrittling behavior of S at Ni GBs. Results using this new interatomic potential are then compared to previous density functional theory studies and a reactive force-field potential via a layer-by-layer segregation analysis. Our potential shows strong agreement with existing literature and performs well in predicting properties that are not included in the fitting database. Finally, we calculate embrittling potencies and segregation energies for six [100] symmetric-tilt GBs using the new EAM potential. We observe that embrittling potency is dependent on GB structure, suggesting that specific GBs are more susceptible to sulfur-induced embrittlement.},

  doi          = {10.1088/1361-651X/ab4c48},

  journal      = {Modelling and Simulation in Materials Science and Engineering},

  number       = 8,

  volume       = 27,

  place        = {United States},

  year         = {Tue Oct 29 00:00:00 EDT 2019},

  month        = {Tue Oct 29 00:00:00 EDT 2019}

}

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Title: An embedded-atom method potential parameterized for sulfur-induced embrittlement of nickel

Abstract

Citation Formats

Dispersion-Corrected Modified Embedded-Atom Method Bond Order Interatomic Potential for Sulfur journal, November 2018

Grain Boundary Decohesion by Sulfur Segregation in Ferromagnetic Iron and Nickel —A First-Principles Study— journal, January 2006

Diatomic Molecules According to the Wave Mechanics. II. Vibrational Levels journal, July 1929

Structural and chemical embrittlement of grain boundaries by impurities: A general theory and first-principles calculations for copper journal, October 2006

Relationship between segregation-induced intergranular fracture and melting in the nickel–sulfur system journal, June 2000

First-principles study of sulfur multi-absorption in nickel and its segregation to the Ni(100) and Ni(111) surfaces journal, November 2013

First-principles-aided design of a new Ni-base superalloy: Influence of transition metal alloying elements on grain boundary and bulk cohesion journal, January 2015

Sulfur segregation on nickel journal, January 1985

DFT studies of sulfur induced stress corrosion cracking in nickel journal, February 2009

Computational aspects of many-body potentials journal, May 2012

The effect of segregated sp-impurities on grain-boundary and surface structure, magnetism and embrittlement in nickel journal, August 2011

Universal features of the equation of state of metals journal, March 1984

Effect of dopants on grain boundary decohesion of Ni: A first-principles study journal, December 2008

First-principles nickel database: Energetics of impurities and defects journal, April 2015

Single atom surface diffusion of sulfur on Ni(111) journal, July 1985

Embrittlement of interfaces by solute segregation journal, January 1989

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

The ductile–brittle transition for nominally pure polycrystalline nickel journal, March 2013

Embrittlement of Metal by Solute Segregation-Induced Amorphization journal, April 2010

Sulphur-metal interactions journal, January 1980

Interatomic potentials for monoatomic metals from experimental data and ab initio calculations journal, February 1999

Parametrization of a reactive many-body potential for Mo–S systems journal, June 2009

Confirmation of sulfur embrittlement in nickel alloys journal, August 1974

Embrittling and strengthening effects of hydrogen, boron, and phosphorus on a Σ 5 nickel grain boundary journal, September 1999

The role of sulfur in the air embrittlement of nickel and its alloys journal, July 1982

A computer simulation study of 〈001〉 and 〈111〉 tilt boundaries: the multiplicity of structures journal, July 1984

A compilation of ab-initio calculations of embrittling potencies in binary metallic alloys journal, March 2016

Grain Boundary Decohesion by Impurity Segregation in a Nickel-Sulfur System journal, January 2005

A survey of ab-initio calculations shows that segregation-induced grain boundary embrittlement is predicted by bond-breaking arguments journal, March 2016

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

Auger electron spectroscopy study of the kinetics of intergranular and surface segregations in nickel during annealing journal, March 1982

Energetics of segregation and embrittling potency for non-transition elements in the Ni 5 (012) symmetrical tilt grain boundary: a first-principles study journal, May 2004

Role of disordered bipolar complexions on the sulfur embrittlement of nickel general grain boundaries journal, July 2018

Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals journal, October 2017

Why calculated energies of grain boundary segregation are unreliable when segregant solubility is low journal, April 2013

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

The role of chemical bonding in grain boundary embrittlement journal, February 1982

A multi-technique investigation of sulfur grain boundary segregation in nickel journal, May 2013

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

Effect of boron and sulphur on the electronic structure of grain boundaries in Ni journal, July 1998

A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations journal, August 2017

Structural and chemical embrittlement of grain boundaries by impurities: a general theory and first principles calculations for copper text, January 2006

Dispersion-Corrected Modified Embedded-Atom Method Bond Order Interatomic Potential for Sulfur
journal, November 2018

Grain Boundary Decohesion by Sulfur Segregation in Ferromagnetic Iron and Nickel —A First-Principles Study—
journal, January 2006

Diatomic Molecules According to the Wave Mechanics. II. Vibrational Levels
journal, July 1929

Structural and chemical embrittlement of grain boundaries by impurities: A general theory and first-principles calculations for copper
journal, October 2006

Relationship between segregation-induced intergranular fracture and melting in the nickel–sulfur system
journal, June 2000

First-principles study of sulfur multi-absorption in nickel and its segregation to the Ni(100) and Ni(111) surfaces
journal, November 2013

First-principles-aided design of a new Ni-base superalloy: Influence of transition metal alloying elements on grain boundary and bulk cohesion
journal, January 2015

Sulfur segregation on nickel
journal, January 1985

DFT studies of sulfur induced stress corrosion cracking in nickel
journal, February 2009

Computational aspects of many-body potentials
journal, May 2012

The effect of segregated sp-impurities on grain-boundary and surface structure, magnetism and embrittlement in nickel
journal, August 2011

Universal features of the equation of state of metals
journal, March 1984

Effect of dopants on grain boundary decohesion of Ni: A first-principles study
journal, December 2008

First-principles nickel database: Energetics of impurities and defects
journal, April 2015

Single atom surface diffusion of sulfur on Ni(111)
journal, July 1985

Embrittlement of interfaces by solute segregation
journal, January 1989

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

The ductile–brittle transition for nominally pure polycrystalline nickel
journal, March 2013

Embrittlement of Metal by Solute Segregation-Induced Amorphization
journal, April 2010

Sulphur-metal interactions
journal, January 1980

Interatomic potentials for monoatomic metals from experimental data and ab initio calculations
journal, February 1999

Parametrization of a reactive many-body potential for Mo–S systems
journal, June 2009

Confirmation of sulfur embrittlement in nickel alloys
journal, August 1974

Embrittling and strengthening effects of hydrogen, boron, and phosphorus on a $Σ 5$ nickel grain boundary
journal, September 1999

The role of sulfur in the air embrittlement of nickel and its alloys
journal, July 1982

A computer simulation study of 〈001〉 and 〈111〉 tilt boundaries: the multiplicity of structures
journal, July 1984

A compilation of ab-initio calculations of embrittling potencies in binary metallic alloys
journal, March 2016

Grain Boundary Decohesion by Impurity Segregation in a Nickel-Sulfur System
journal, January 2005

A survey of ab-initio calculations shows that segregation-induced grain boundary embrittlement is predicted by bond-breaking arguments
journal, March 2016

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

Auger electron spectroscopy study of the kinetics of intergranular and surface segregations in nickel during annealing
journal, March 1982

Energetics of segregation and embrittling potency for non-transition elements in the Ni 5 (012) symmetrical tilt grain boundary: a first-principles study
journal, May 2004

Role of disordered bipolar complexions on the sulfur embrittlement of nickel general grain boundaries
journal, July 2018

Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals
journal, October 2017

Why calculated energies of grain boundary segregation are unreliable when segregant solubility is low
journal, April 2013

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

The role of chemical bonding in grain boundary embrittlement
journal, February 1982

A multi-technique investigation of sulfur grain boundary segregation in nickel
journal, May 2013

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

Effect of boron and sulphur on the electronic structure of grain boundaries in Ni
journal, July 1998

A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations
journal, August 2017

Structural and chemical embrittlement of grain boundaries by impurities: a general theory and first principles calculations for copper
text, January 2006