Molecular-dynamics simulations were used to examine the displacement threshold energy (Ed) surface for Zr, Si and O in zircon using two different interatomic potentials. For each sublattice, the simulation was repeated from different initial conditions to estimate the uncertainty in the calculated value of Ed. The displacement threshold energies vary considerably with crystallographic direction and sublattice. The average displacement energy calculated with a recently developed transferable potential is about 120 and 60 eV for cations and anions, respectively. The oxygen displacement energy shows good agreement with experimental estimates in ceramics.
Revised: September 14, 2010 |
Published: October 15, 2009
Citation
Moreira P.A., R. Devanathan, J. Yu, and W.J. Weber. 2009.Molecular dynamics simulation of threshold displacement energies in zircon.Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 267, no. 20:3431-3436.PNNL-SA-66421.doi:10.1016/j.nimb.2009.07.023