Abstract
Molecular dynamics (MD) simulations of displacement cascades, with recoil energies up to 50 keV, have been performed in Fe90Cr10
and Fe using a recently developed two band embedded atomic model (2BM) potential that correctly describes the mixing enthalpy and
the binding energy of the mixed dumbbell configurations. Comparisons between results obtained with the 2BM potential fitted to different
data sets, a one band model (1BM), and another existing FeCr-potential previously used for similar calculations were done, showing
differences in the vacancy clustered fraction and the Cr content in interstitials predicted by the potentials. The 2BM potential resulted
in roughly the same concentration of Cr in interstitial positions as in the matrix, and the 1BM, which incorrectly predicts a positive heat
of mixing, predicted even smaller concentrations. The calculated short range order parameter is around zero for the 2BM, and takes
positive values within the 1BM, as expected from the mixing enthalpies.
Details
Original language | English |
---|
Pages (from-to) | 312-317 |
---|
Journal | Journal of Nuclear Materials |
---|
Volume | 372 |
---|
Issue number | 2-3 |
---|
DOIs | |
---|
Publication status | Published - Jan 2008 |
---|