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Articles

Molecular dynamics simulations of the hydrogen embrittlement base case: atomic hydrogen in a defect free single crystal

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Pages 1214-1222 | Received 23 Jun 2021, Accepted 09 May 2022, Published online: 07 Jun 2022

References

  • Robinson SL, Moody NR. The effect of hydrogen, tritium and decay Helium on the fracture toughness of a stainless Steel superalloy. J Nucl Mater. 1986;140(3):245–251.
  • Toplosky J, Ritchie RO. On the influence of gaseous hydrogen in decelerating fatigue crack growth rates in ultrahigh strength steels. Scr Metall. 1981;15(8):905–908.
  • Chen W, Kania R, Worthingham R, et al. Transgranular crack growth in the pipeline steels exposed to near-neutral PH soil aqueous solutions: the role of hydrogen. Acta Mater. 2009;57(20):6200–6214.
  • Chernov II, Staltsov MS, Kalin BA, et al. Some problems of hydrogen in reactor structural materials: a review. Inorg Mater Appl Res. 2017;8(5):643–650.
  • Schroeder H, Ullmaier H. Helium and hydrogen effects on the embrittlement of iron-and nickel-based alloys. J Nucl Mater. 1991;179:118–124.
  • Robertson IM, Sofronis P, Nagao A, et al. Hydrogen embrittlement understood. Metall Mater Trans A. 2015;46(6):2323–2341.
  • Oriani RA, Josephic PH. Equilibrium aspects of hydrogen-induced cracking of steels. Acta Metall. 1974;22(9):1065–1074.
  • Birnbaum HK, Sofronis P. Hydrogen-enhanced localized plasticity – a mechanism for hydrogen-related fracture. Mater Sci Eng A. 1994;176(1–2):191–202.
  • Morrissey LS, Handrigan SM, Nakhla S. Quantifying void formation and changes to microstructure during hydrogen charging: a precursor to embrittlement and blistering. Metall Mater Trans A. 2019;50(3):1460–1467.
  • Nagumo M. Hydrogen related failure of steels – a new aspect. Mater Sci Technol. 2004;20(8):940–950.
  • Song J, Curtin WA. Atomic mechanism and prediction of hydrogen embrittlement in iron. Nat Mater. 2013;12(2):145–151.
  • Xie W, Liu X, Chen W, et al. Hydrogen hardening effect in heavily deformed single crystal α-Fe. Comput Mater Sci. 2011;50(12):3397–3402.
  • Lv G, Zhang M, Zhang H, et al. Hydrogen diffusion and vacancy clusterization in iron. Int J Hydrogen Energy. 2018;43(32):15378–15385.
  • Islam MM, Zou C, van Duin ACT, et al. Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study. Phys Chem Chem Phys. 2016;18(2):761–771.
  • Ortiz M, Ovejero-Garcia J. Effect of hydrogen on Young’s Modulus of AISI 1005 and 1070 steels. J Mater Sci. 1992;27(24):6777–6781.
  • Kuopanportti P, Hayward E, Fu C-C, et al. Interatomic Fe-H potential for irradiation and embrittlement simulations. Comput Mater Sci. 2016;111:525–531.
  • Zhang T-Y, Jiang F-X, Chu W-Y, et al. Effect of hydrogen on the Young’s Modulus of iron. Metall Trans A. 1985;16(9):1655–1662.
  • Yu X, Gou F, Tian X. Molecular dynamics study of the effect of hydrogen on the mechanical properties of tungsten. J Nucl Mater. 2013;441(1–3):324–330.
  • Plimpton SJ, Thompson AP. Computational aspects of many-body potentials. MRS Bull. 2012;37(5):513–521.
  • Subedi S, Morrissey LS, Handrigan SM, et al. The effect of many-body potential type and parameterisation on the accuracy of predicting mechanical properties of aluminium using molecular dynamics. Mol Simul. 2020;46(4):271–278.
  • Morrissey LS, Handrigan SM, Subedi S, et al. Atomistic uniaxial tension tests: investigating various many-body potentials for their ability to produce accurate stress strain curves using molecular dynamics simulations. Mol Simul. 2019;45(6):501–508.
  • Ackland GJ, Bacon DJ, Calder AF, et al. Computer simulation of point defect properties in dilute Fe–Cu alloy using a many-body interatomic potential. Philos Mag A. 1997;75(3):713–732.
  • Van Duin ACT, Dasgupta S, Lorant F, et al. ReaxFF: a reactive force field for hydrocarbons. J Phys Chem A. 2001;105(41):9396–9409.
  • Song HY, Zhang L, Xiao MX. Molecular dynamics simulation of effect of hydrogen atoms on crack propagation behavior of α-Fe. Phys Lett A. 2016;380(48):4049–4056.
  • Brown D, Clarke JHR. Molecular dynamics simulation of an amorphous polymer under tension. 1. Phenomenology. Macromolecules. 1991;24(8):2075–2082.
  • Jensen BD, Wise KE, Odegard GM. The effect of time step, thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond, graphene, and carbon nanotube. J Comput Chem. 2015;36(21):1587–1596.
  • Subramaniyan AK, Sun CT. Continuum interpretation of virial stress in molecular simulations. Int J Solids Struct. 2008;45(14–15):4340–4346.
  • Chang W-J. Molecular-dynamics study of mechanical properties of nanoscale copper with vacancies under static and cyclic loading. Microelectron Eng. 2003;65(1–2):239–246.
  • Simmons G. Single crystal elastic constants and calculated aggregate properties. Cambridge: Southern Methodist Univ Dallas Tex; 1965.
  • Jiang DE, Carter EA. Diffusion of interstitial hydrogen into and through Bcc Fe from first principles. Phys Rev B. 2004;70(6):64102.

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