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

Authors:
ORCiD logo [1];  [1];  [1];  [1]
  1. Sandia National Laboratories Livermore California USA
Publication Date:
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.
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. doi:https://doi.org/10.1002/jcc.26176
Zhou, Xiaowang, Foster, Michael E., Ronevich, Joseph A., and San Marchi, Christopher W. Fri . "Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels". United States. doi:https://doi.org/10.1002/jcc.26176.
@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 = {},
doi = {10.1002/jcc.26176},
journal = {Journal of Computational Chemistry},
number = 13,
volume = 41,
place = {United States},
year = {2020},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: https://doi.org/10.1002/jcc.26176

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Works referenced in this record:

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

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

On the cementite structure
journal, September 1965


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

  • Wen, Mao; Xu, Xue-Jun; Fukuyama, Seiji
  • Journal of Materials Research, Vol. 16, Issue 12
  • DOI: 10.1557/JMR.2001.0480

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

  • Granberg, F.; Terentyev, D.; Nordlund, K.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 352
  • DOI: 10.1016/j.nimb.2015.01.007

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

  • Juslin, N.; Erhart, P.; Träskelin, P.
  • Journal of Applied Physics, Vol. 98, Issue 12
  • DOI: 10.1063/1.2149492

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

  • Ackland, G. J.; Mendelev, M. I.; Srolovitz, D. J.
  • Journal of Physics: Condensed Matter, Vol. 16, Issue 27
  • DOI: 10.1088/0953-8984/16/27/003

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

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

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

  • Ramasubramaniam, Ashwin; Itakura, Mitsuhiro; Carter, Emily A.
  • Physical Review B, Vol. 81, Issue 9
  • DOI: 10.1103/PhysRevB.81.099902

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

  • Teus, S. M.; Shivanyuk, V. N.; Shanina, B. D.
  • physica status solidi (a), Vol. 204, Issue 12
  • DOI: 10.1002/pssa.200723249

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


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


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

  • Hu, Zhong; Fukuyama, Seiji; Yokogawa, Kiyoshi
  • Modelling and Simulation in Materials Science and Engineering, Vol. 7, Issue 4
  • DOI: 10.1088/0965-0393/7/4/305

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


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 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

  • Ramasubramaniam, Ashwin; Itakura, Mitsuhiro; Carter, Emily A.
  • Physical Review B, Vol. 79, Issue 17
  • DOI: 10.1103/PhysRevB.79.174101

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

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1323224

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

  • Zhou, X. W.; El Gabaly, F.; Stavila, V.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 14
  • DOI: 10.1021/acs.jpcc.6b01802

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