Abstract
Three semi-empirical force field FeCr potentials, two within the formalism
of the two-band model and one within the formalism of the concentration
dependent model, have been benchmarked against a wide variety of density
functional theory (DFT) structures. The benchmarking allows an assessment of
how reliable empirical potential results are in different areas relevant to radiation
damage modelling.
Original language | English |
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Pages (from-to) | 075004-075004 |
Journal | Modelling and Simulation in Materials Science and Engineering |
Volume | 18 |
Issue number | 7 |
DOIs | |
State | Published - 24 Aug 2010 |