Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels

Zhou, Xiaowang; Foster, Michael E.; Ronevich, Joseph A.; San Marchi, Christopher W.

doi:10.1002/jcc.26176

Title: Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels

Abstract

Abstract Reducing hydrogen embrittlement in the low‐cost Fe─C based steels have the potential to significantly impact the development of hydrogen energy technologies. Molecular dynamics studies of hydrogen interactions with Fe─C steels provide fundamental information about the behavior of hydrogen at microstructural length scales, although such studies have not been performed due to the lack of an Fe─C─H ternary interatomic potential. In this work, the literature on interatomic potentials related to the Fe─C─H systems are reviewed with the aim of constructing an Fe─C─H potential from the published binary potentials. We found that Fe─C, Fe─H, and C─H bond order potentials exist and can be combined to construct an Fe─C─H ternary potential. Therefore, we constructed two such Fe─C─H potentials and demonstrate that these ternary potentials can reasonably capture hydrogen effects on deformation characteristics and deformation mechanisms for a variety of microstructural variations of the Fe─C steels, including martensite that results from γ to α phase transformation, and pearlite that results from the eutectic formation of the Fe ₃ C cementite compound.

Authors:

^[1]; Foster, Michael E. ^[1]; Ronevich, Joseph A. ^[1]; San Marchi, Christopher W. ^[1]

Sandia National Laboratories Livermore California USA

Publication Date:: Sat Feb 29 00:00:00 EST 2020

Sponsoring Org.:: USDOE

OSTI Identifier:: 1608747

Grant/Contract Number:: DE‐NA‐0003525

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Computational Chemistry

Additional Journal Information:: Journal Name: Journal of Computational Chemistry Journal Volume: 41 Journal Issue: 13; Journal ID: ISSN 0192-8651

Publisher:: Wiley Blackwell (John Wiley & Sons)

Country of Publication:: United States

Language:: English

Citation Formats


                    Zhou, Xiaowang, Foster, Michael E., Ronevich, Joseph A., and San Marchi, Christopher W. Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels.  United States: N. p., 2020. 
Web.  doi:10.1002/jcc.26176.

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                    Zhou, Xiaowang, Foster, Michael E., Ronevich, Joseph A., & San Marchi, Christopher W. Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels.  United States.  https://doi.org/10.1002/jcc.26176

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                    Zhou, Xiaowang, Foster, Michael E., Ronevich, Joseph A., and San Marchi, Christopher W. Sat .  
"Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels".  United States.  https://doi.org/10.1002/jcc.26176.

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@article{osti_1608747,

  title        = {Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels},

  author       = {Zhou, Xiaowang and Foster, Michael E. and Ronevich, Joseph A. and San Marchi, Christopher W.},

  abstractNote = {Abstract Reducing hydrogen embrittlement in the low‐cost Fe─C based steels have the potential to significantly impact the development of hydrogen energy technologies. Molecular dynamics studies of hydrogen interactions with Fe─C steels provide fundamental information about the behavior of hydrogen at microstructural length scales, although such studies have not been performed due to the lack of an Fe─C─H ternary interatomic potential. In this work, the literature on interatomic potentials related to the Fe─C─H systems are reviewed with the aim of constructing an Fe─C─H potential from the published binary potentials. We found that Fe─C, Fe─H, and C─H bond order potentials exist and can be combined to construct an Fe─C─H ternary potential. Therefore, we constructed two such Fe─C─H potentials and demonstrate that these ternary potentials can reasonably capture hydrogen effects on deformation characteristics and deformation mechanisms for a variety of microstructural variations of the Fe─C steels, including martensite that results from γ to α phase transformation, and pearlite that results from the eutectic formation of the Fe 3 C cementite compound.},

  doi          = {10.1002/jcc.26176},

  journal      = {Journal of Computational Chemistry},

  number       = 13,

  volume       = 41,

  place        = {United States},

  year         = {Sat Feb 29 00:00:00 EST 2020},

  month        = {Sat Feb 29 00:00:00 EST 2020}

}

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Here, mechanical property-microstructure relationships of an X70 pipeline steel were evaluated at temperatures up to 400 °C using tensile testing, scanning and transmission electron microscopy, and synchrotron wide-angle X-ray scattering characterization techniques. The X70 steel had a bainitic microstructure consisting of quasi-polygonal ferrite, retained austenite, martensite-austenite islands, and carbide/nitride microconstituents. Results are compared to an X52 steel with a ferrite-pearlite microstructure. Both steels exhibited dynamic strain aging (DSA) as evidenced by serrated yielding, reductions in strain rate sensitivity, increased strengths, and reduced dutilities in the approximate temperature ranges of 100–250 °C. For temperatures above the DSA range, the X70 steelmore »« less
https://doi.org/10.1016/j.msea.2020.140041

Full Text Available
HAZ hardenability in welded C-Mn steels: The role of prior microstructure

Conference Sarafinchin, D ; Patchett, B M

The hardenability of the heat-affected zone (HAZ) in C-Mn steels is one of the primary influences on susceptibility to HAC in welded structures. Procedure control of HAZ hardness is based on the use of preheat and/or heat input to limit the peak HAZ hardness to 350--450 Hv10, depending on hydrogen level. Determination of procedural conditions depends on material thickness and carbon equivalent, but does not involve prior microstructure. This study investigated the influence of hot-rolled and normalized base metal microstructures on the level, development and location of peak hardness in steels of identical chemical composition. One heat of A516Gr70 steelmore »« less

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Title: Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels

Abstract

Citation Formats

Influence of C concentration on elastic moduli of α′-Fe 1- x C x alloys journal, April 2016

Generalized Gradient Approximation Made Simple journal, October 1996

On the cementite structure journal, September 1965

Embedded-atom-method functions for the body-centered-cubic iron and hydrogen journal, December 2001

Molecular dynamics investigation of the interaction of dislocations with carbides in BCC Fe journal, June 2015

Energetics of small hydrogen–vacancy clusters in bcc iron journal, October 2011

Comments on “Atomistic modeling of an Fe system with a small concentration of C” journal, February 2014

Dislocation interaction with C in α-Fe: A comparison between atomic simulations and elasticity theory journal, August 2008

Influence of Cu, Cr and C on the irradiation defect in Fe: A molecular dynamics simulation study journal, February 2008

Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system journal, December 2005

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

Carbon dissolution and diffusion in ferrite and austenite from first principles journal, June 2003

Numerical tensile tests of BCC iron crystal with various amounts of hydrogen near the crack tip journal, June 2006

Diffusion properties of Fe–C systems studied by using kinetic activation–relaxation technique journal, February 2016

A modified embedded-atom method interatomic potential for the Fe–H system journal, December 2007

Interaction of carbon with vacancy and self-interstitial atom clusters in α-iron studied using metallic–covalent interatomic potential journal, January 2011

Analytic bond-order potential for bcc and fcc iron—comparison with established embedded-atom method potentials journal, July 2007

Development of an interatomic potential for phosphorus impurities in -iron journal, June 2004

A molecular-dynamics study on carbon diffusion in face-centered cubic iron journal, August 2014

Characterization of melting properties of several Fe-C model potentials journal, March 2018

Atomic structure of the Fe/Fe 3 C interface with the Isaichev orientation in pearlite journal, May 2017

Embedded-atom interatomic potentials for hydrogen in metals and intermetallic alloys journal, October 1996

Many-Body Potential for Point Defect Clusters in Fe-C Alloys journal, May 2007

Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films journal, November 1990

Comparative behavior of carbon in b.c.c. and f.c.c. iron journal, October 1989

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

Atomistic simulations of stainless steels: a many-body potential for the Fe–Cr–C system journal, October 2013

Effects of hydrogen on the properties of iron and steel journal, June 1980

Iron (Ruthenium and Osmium)-Hydrogen Systems journal, August 2000

Ab initio calculation of the solution enthalpies of substitutional and interstitial impurities in paramagnetic fcc Fe journal, July 2014

Generalized-stacking-fault energy and dislocation properties in bcc Fe: A first-principles study journal, November 2004

Diffusion of interstitial hydrogen into and through bcc Fe from first principles journal, August 2004

Atomistic simulations in the Fe–C system journal, April 2009

Generalized stacking fault energy of γ-Fe journal, February 2016

Lattice dynamics of γ -Fe journal, March 1987

Erratum: Interatomic potentials for hydrogen in α –iron based on density functional theory [Phys. Rev. B 79 , 174101 (2009)] journal, March 2010

Computer simulation of point defect properties in dilute Fe—Cu alloy using a many-body interatomic potential journal, March 1997

Development of Fe-C interatomic potential for carbon impurities in α-iron journal, July 2018

Development of new interatomic potentials appropriate for crystalline and liquid iron journal, December 2003

Simulations of cementite: An analytical potential for the Fe-C system journal, April 2009

Effect of hydrogen on electronic structure of fcc iron in relation to hydrogen embrittlement of austenitic steels journal, December 2007

A modified embedded-atom method interatomic potential for the Fe–C system journal, February 2006

Temperature- and concentration-dependent hydrogen diffusivity in palladium from statistically-averaged molecular dynamics simulations journal, May 2018

Interatomic Fe-H potential for irradiation and embrittlement simulations journal, January 2016

Study of structural, mechanical and thermal properties of θ-Fe3C, o-Fe7C3 and h-Fe7C3 phases using molecular dynamics simulations journal, December 2017

Computer simulation of the interaction of carbon atoms with self-interstitial clusters in α-iron journal, March 2007

Stability and crystal structures of iron carbides: A comparison between the semi-empirical modified embedded atom method and quantum-mechanical DFT calculations journal, February 2012

Carbon–vacancy complexes as traps for self-interstitial clusters in Fe–C alloys journal, September 2013

Vacancy dissociation in body-centered cubic screw dislocation cores journal, July 2017

Metallic-covalent interatomic potential for carbon in iron journal, October 2008

Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in α-iron journal, October 2011

Calculations of the energy and migration characteristics of carbon and nitrogen in α-iron and vanadium journal, November 1964

Experimental and atomistic study of the elastic properties of α′ Fe–C martensite journal, July 2012

Hydrogen embrittlement of a single crystal of iron on a nanometre scale at a crack tip by molecular dynamics journal, July 1999

Computer simulation of carbon diffusion and vacancy–carbon interaction in α-iron journal, January 2007

Martensite-austenite transition and phonon dispersion curves of Fe 1 − x Ni x studied by molecular-dynamics simulations journal, March 1998

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal, December 2009

Energetic, crystallographic and diffusion characteristics of hydrogen isotopes in iron journal, June 2015

Free energies of austenite and martensite Fe–C alloys: an atomistic study journal, January 2014

Atomistic simulation study of atomic size effects on B1 (NaCl), B2 (CsCl), and B3 (zinc-blende) crystal stability of binary ionic compounds journal, June 2011

Atomistic modeling of an Fe system with a small concentration of C journal, July 2007

Elastic anisotropy of iron carbides with trigonal-prismatic coordination of C by Fe journal, June 2015

Diffusion in iron, iron solid solutions and steels journal, January 1982

Interatomic potentials for hydrogen in α –iron based on density functional theory journal, May 2009

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points journal, December 2000

Computer simulation of interaction of an edge dislocation with a carbon interstitial in α-iron and effects on glide journal, January 2007

Nanomechanics of Carbon Tubes: Instabilities beyond Linear Response journal, April 1996

Molecular Dynamics Simulations of Hydrogen Diffusion in Aluminum journal, March 2016

Modeling of hydrogen-assisted cracking in iron crystal using a quasi-Newton method journal, May 2008

The modified embedded-atom method interatomic potentials and recent progress in atomistic simulations journal, December 2010

Interatomic potentials for carbon interstitials in metals and intermetallics journal, March 2002

Interstitials and Vacancies in α Iron journal, June 1964

Synergistic effects in hydrogen–helium bubbles journal, June 2012

Carbon diffusivity in B.C.C. iron journal, May 1993

A space–time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation journal, February 2008

Atomistic modeling of carbon Cottrell atmospheres in bcc iron journal, November 2012

Modified embedded-atom method interatomic potentials for the Fe–Ti–C and Fe–Ti–N ternary systems journal, June 2009

Influence of C concentration on elastic moduli of α′-Fe _{1- x} C _x alloys
journal, April 2016

Generalized Gradient Approximation Made Simple
journal, October 1996

On the cementite structure
journal, September 1965

Embedded-atom-method functions for the body-centered-cubic iron and hydrogen
journal, December 2001

Molecular dynamics investigation of the interaction of dislocations with carbides in BCC Fe
journal, June 2015

Energetics of small hydrogen–vacancy clusters in bcc iron
journal, October 2011

Comments on “Atomistic modeling of an Fe system with a small concentration of C”
journal, February 2014

Dislocation interaction with C in α-Fe: A comparison between atomic simulations and elasticity theory
journal, August 2008

Influence of Cu, Cr and C on the irradiation defect in Fe: A molecular dynamics simulation study
journal, February 2008

Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system
journal, December 2005

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

Carbon dissolution and diffusion in ferrite and austenite from first principles
journal, June 2003

Numerical tensile tests of BCC iron crystal with various amounts of hydrogen near the crack tip
journal, June 2006

Diffusion properties of Fe–C systems studied by using kinetic activation–relaxation technique
journal, February 2016

A modified embedded-atom method interatomic potential for the Fe–H system
journal, December 2007

Interaction of carbon with vacancy and self-interstitial atom clusters in α-iron studied using metallic–covalent interatomic potential
journal, January 2011

Analytic bond-order potential for bcc and fcc iron—comparison with established embedded-atom method potentials
journal, July 2007

Development of an interatomic potential for phosphorus impurities in -iron
journal, June 2004

A molecular-dynamics study on carbon diffusion in face-centered cubic iron
journal, August 2014

Characterization of melting properties of several Fe-C model potentials
journal, March 2018

Atomic structure of the Fe/Fe ₃ C interface with the Isaichev orientation in pearlite
journal, May 2017

Embedded-atom interatomic potentials for hydrogen in metals and intermetallic alloys
journal, October 1996

Many-Body Potential for Point Defect Clusters in Fe-C Alloys
journal, May 2007

Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
journal, November 1990

Comparative behavior of carbon in b.c.c. and f.c.c. iron
journal, October 1989

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

Atomistic simulations of stainless steels: a many-body potential for the Fe–Cr–C system
journal, October 2013

Effects of hydrogen on the properties of iron and steel
journal, June 1980

Iron (Ruthenium and Osmium)-Hydrogen Systems
journal, August 2000

Ab initio calculation of the solution enthalpies of substitutional and interstitial impurities in paramagnetic fcc Fe
journal, July 2014

Generalized-stacking-fault energy and dislocation properties in bcc Fe: A first-principles study
journal, November 2004

Diffusion of interstitial hydrogen into and through bcc Fe from first principles
journal, August 2004

Atomistic simulations in the Fe–C system
journal, April 2009

Generalized stacking fault energy of γ-Fe
journal, February 2016

Lattice dynamics of γ -Fe
journal, March 1987

Erratum: Interatomic potentials for hydrogen in $α$ –iron based on density functional theory [Phys. Rev. B 79 , 174101 (2009)]
journal, March 2010

Computer simulation of point defect properties in dilute Fe—Cu alloy using a many-body interatomic potential
journal, March 1997

Development of Fe-C interatomic potential for carbon impurities in α-iron
journal, July 2018

Development of new interatomic potentials appropriate for crystalline and liquid iron
journal, December 2003

Simulations of cementite: An analytical potential for the Fe-C system
journal, April 2009

Effect of hydrogen on electronic structure of fcc iron in relation to hydrogen embrittlement of austenitic steels
journal, December 2007

A modified embedded-atom method interatomic potential for the Fe–C system
journal, February 2006

Temperature- and concentration-dependent hydrogen diffusivity in palladium from statistically-averaged molecular dynamics simulations
journal, May 2018

Interatomic Fe-H potential for irradiation and embrittlement simulations
journal, January 2016

Study of structural, mechanical and thermal properties of θ-Fe3C, o-Fe7C3 and h-Fe7C3 phases using molecular dynamics simulations
journal, December 2017

Computer simulation of the interaction of carbon atoms with self-interstitial clusters in α-iron
journal, March 2007

Stability and crystal structures of iron carbides: A comparison between the semi-empirical modified embedded atom method and quantum-mechanical DFT calculations
journal, February 2012

Carbon–vacancy complexes as traps for self-interstitial clusters in Fe–C alloys
journal, September 2013

Vacancy dissociation in body-centered cubic screw dislocation cores
journal, July 2017

Metallic-covalent interatomic potential for carbon in iron
journal, October 2008

Comparison of atomistic and elasticity approaches for carbon diffusion near line defects in α-iron
journal, October 2011

Calculations of the energy and migration characteristics of carbon and nitrogen in α-iron and vanadium
journal, November 1964

Experimental and atomistic study of the elastic properties of α′ Fe–C martensite
journal, July 2012

Hydrogen embrittlement of a single crystal of iron on a nanometre scale at a crack tip by molecular dynamics
journal, July 1999

Computer simulation of carbon diffusion and vacancy–carbon interaction in α-iron
journal, January 2007

Martensite-austenite transition and phonon dispersion curves of ${Fe}_{1 - x} {Ni}_{x}$ studied by molecular-dynamics simulations
journal, March 1998

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009

Energetic, crystallographic and diffusion characteristics of hydrogen isotopes in iron
journal, June 2015

Free energies of austenite and martensite Fe–C alloys: an atomistic study
journal, January 2014

Atomistic simulation study of atomic size effects on B1 (NaCl), B2 (CsCl), and B3 (zinc-blende) crystal stability of binary ionic compounds
journal, June 2011

Atomistic modeling of an Fe system with a small concentration of C
journal, July 2007

Elastic anisotropy of iron carbides with trigonal-prismatic coordination of C by Fe
journal, June 2015

Diffusion in iron, iron solid solutions and steels
journal, January 1982

Interatomic potentials for hydrogen in $α$ –iron based on density functional theory
journal, May 2009

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

Computer simulation of interaction of an edge dislocation with a carbon interstitial in α-iron and effects on glide
journal, January 2007

Nanomechanics of Carbon Tubes: Instabilities beyond Linear Response
journal, April 1996

Molecular Dynamics Simulations of Hydrogen Diffusion in Aluminum
journal, March 2016

Modeling of hydrogen-assisted cracking in iron crystal using a quasi-Newton method
journal, May 2008

The modified embedded-atom method interatomic potentials and recent progress in atomistic simulations
journal, December 2010

Interatomic potentials for carbon interstitials in metals and intermetallics
journal, March 2002

Interstitials and Vacancies in $α$ Iron
journal, June 1964

Synergistic effects in hydrogen–helium bubbles
journal, June 2012

Carbon diffusivity in B.C.C. iron
journal, May 1993

A space–time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation
journal, February 2008

Atomistic modeling of carbon Cottrell atmospheres in bcc iron
journal, November 2012

Modified embedded-atom method interatomic potentials for the Fe–Ti–C and Fe–Ti–N ternary systems
journal, June 2009

Structural, elastic, and thermal properties of cementite ( ${Fe}_{3} C$ ) calculated using a modified embedded atom method
journal, March 2014

Molecular dynamics study of the ordering of carbon in highly supersaturated $α -Fe$
journal, June 2010