July 14, 2023
Journal Article

Molecular Dynamics Study of Primary Damage in the Near-Surface Region in Nickel


We carried out a large-scale molecular dynamics (MD) simulation to elucidate the effect of the free surface on the defect production of displacement cascades in pure nickel. These MD simulations were performed both in the bulk and near-surface regions with primary knock-on atom (PKA) energies of E_PKA = 1, 5, or 10 keV and at temperatures T = 300, 425, or 525 K. Additionally, for every ?(T,E?_PKA), near-surface cascade simulations were performed as a function of depth. In the near-surface simulations, assuming isotropic neutron fluence, the PKAs were initiated in random directions, including toward and parallel to the free surface. For both the near-surface and bulk cascades, the effect of E_PKA and T on the defect production is similar. In both cases, the defect production increases with E_PKA, but the temperature has minimal effect. However, the production and clustering of vacancies are higher for near-surface cascades, and they decrease with increasing depth. In contrast, the production and clustering of self-interstitial atoms are lower and increase with depth. Eventually, the production and clustering of both defect types approach bulk cascade-like behavior, and the depth at which this occurs increases with E_PKA, but is independent of temperature.

Published: July 14, 2023


Fullarton M.L., G. Nandipati, D.J. Senor, A.M. Casella, and R. Devanathan. 2023. Molecular Dynamics Study of Primary Damage in the Near-Surface Region in Nickel. Journal of Nuclear Materials 583. PNNL-SA-180189. doi:10.1016/j.jnucmat.2023.154514