Benchmarking FeCr empirical potentials against density functional theory data

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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 languageEnglish
Pages (from-to)075004-075004
JournalModelling and Simulation in Materials Science and Engineering
Volume18
Issue number7
DOIs
Publication statusPublished - 24 Aug 2010

Keywords

  • Atomistic Simulation, Interatomic Potential, Density Functional Theory, FeCr Alloy

ID: 293725