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Citation: J.E. Angelo, N.R. Moody, and M.I. Baskes (1995), "Trapping of hydrogen to lattice defects in nickel", Modelling and Simulation in Materials Science and Engineering, 3(3), 289-307. DOI: 10.1088/0965-0393/3/3/001.
Abstract: This paper addresses the energy associated with the trapping of hydrogen to defects in a nickel lattice. Several dislocations and grain boundaries which occur in nickel are studied. The dislocations include an edge, a screw, and a Lomer dislocation in the locked configuration, i.e. a Lomer-Cottrell lock (LCL). For both the edge and screw dislocations, the maximum trap site energy is approximately 0.1 eV occurring in the region where the lattice is in tension approximately 3-4 angstroms from the dislocation core. For the Lomer-Cottrell lock, the maximum binding energy is 0.33 eV and is located at the core of the a/6(110) dislocation. Several low-index coincident site lattice grain boundaries are investigated, specifically the Sigma 3(112), Sigma 9(221) and Sigma 11(113) tilt boundaries. The boundaries all show a maximum binding energy of approximately 0.25 eV at the tilt boundary. Relaxation of the boundary structures produces an asymmetric atomic structure for both the Sigma 3 and Sigma 9 boundaries and a symmetric structure for the Sigma 11 tilt boundary. The results of this study can be compared to recent experimental studies showing that the activation energy for hydrogen-initiated failure is approximately 0.3-0.4 eV in the Fe-based superalloy IN903. From the results of this comparison it can be concluded that the embrittlement process is likely associated with the trapping of hydrogen to grain boundaries and Lomer-Cottrell locks.

Notes: M.I. Baskes provided the reference property calculations in NiAlH_properties.pdf and a list of papers using this potential. If others should be included, please send the citations.
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  • N.R. Moody, J.E. Angelo, S.M. Foiles, and M.I. Baskes, "Atomistic Simulation of the Hydrogen-Induced Fracture Process in an Iron-Based Superalloy," Sandia National Laboratories Report Number SAND-95-8549C CONF-9510273-1 (1995).
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  • J.E. Angelo and M.I. Baskes, "Interfacial Studies Using the EAM and MEAM," Interface Sci. 4, 47-63 (1996).
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  • M.I. Baskes, J.E. Angelo, and N.R. Moody, "Atomistic calculations of hydrogen interactions with Ni3Al grain boundaries and Ni/Ni3Al interfaces," in A.W. Thompson and N.R. Moody, editors. Hydrogen effects in materials: proceedings of the fifth international conference on the effect of hydrogen on the behavior of materials, Moran, Wyoming, 1994. Warrendale, PA: The Minerals, Metals and Materials Society; 1996. p. 77-90.
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  • J.E. Angelo, N.R. Moody, and M.I. Baskes, "Modeling the segregation of hydrogen to lattice defects in nickel," in A.W. Thompson and N.R. Moody, editors. Hydrogen effects in materials: proceedings of the fifth international conference on the effect of hydrogen on the behavior of materials, Moran, Wyoming, 1994. Warrendale, PA: The Minerals, Metals and Materials Society; 1996. p. 161-170.
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  • M.F. Horstemeyer, M.I. Baskes, and S.J. Plimpton, "Length Scale and Time Scale Effects on the Plastic Flow of FCC Metals," Acta Mater. 49, 4363-4374 (2001).
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  • M.F. Horstemeyer, M.I. Baskes, A. Godfrey, and D.A. Hughes, "A large deformation atomistic study examining crystal orientation effects on the stress-strain relationship," International Journal of Plasticity 18, 203-229 (2002).
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  • S.G. Srinivasan, X.Z. Liao, M.I. Baskes, R.J. McCabe, Y.H. Zhao, and Y.T. Zhu, "Compact and dissociated dislocations in aluminum: Implications for deformation," Phys. Rev. Lett. 94, 125502 (2005).
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  • S.G. Srinivasan, M.I. Baskes, and G.J. Wagner, "Atomistic simulations of shock induced microstructural evolution and spallation in single crystal nickel," J. Appl. Phys. 101, 043504 (2007).
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  • Mei. Q. Chandler, M.F. Horstemeyer, M.I. Baskes, P.M. Gullett, G.J. Wagner, and B. Jelinek, "Hydrogen effects on nanovoid nucleation in face-centered cubic single-crystals," Acta Mat. 56, 95-104 (2008).
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  • Mei. Q. Chandler, M.F. Horstemeyer, M.I. Baskes, G.J. Wagner, P.M. Gullett, and B. Jelinek, "Hydrogen effects on nanovoid nucleation at nickel grain boundaries," Acta Mat. 56, 619-631 (2008).

LAMMPS pair_style eam/alloy (1995--Angelo-J-E--Ni-Al-H--LAMMPS--ipr1)
Notes: This file was obtained from the 7 July 2009 LAMMPS distribution and approved by M.I. Baskes.
File(s):
Date Created: October 5, 2010 | Last updated: October 02, 2018