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.
Details
Original language | English |
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Pages (from-to) | 075004-075004 |
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Journal | Modelling and Simulation in Materials Science and Engineering |
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Volume | 18 |
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Issue number | 7 |
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DOIs | |
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Publication status | Published - 24 Aug 2010 |
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