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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.

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Notes: Listing found at https://openkim.org. The potential was smoothed by Laurent Dupuy to obtain consistent and continuous derivatives.
Date Created: October 5, 2010 | Last updated: June 09, 2022