Abstract
An embedded-atom-method (EAM) interatomic potential [1] for bcc-iron is derived. It is fitted exactly to the lattice parameter, elastic constants, an approximation to the unrelaxed vacancy formation energy, and Rose’s expression for the cohesive energy [2]. Formation energies and relaxation volumes of point defects are calculated. We find that the relative energies of the defect configurations depend on the functional fitting details of the potential considered, mainly its range: the experimental interstitial configuration of lowest energy can be reproduced by changing this parameter. This result is confirmed by calculating the same defect energies using other EAM potentials, based on the ones developed by Harrison et al. [3].
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Simonelli, G., Pasianot, R. & Savino, E.J. Embedded - Atom - Method Interatomic Potentials for BCC - Iron. MRS Online Proceedings Library 291, 567–572 (1992). https://doi.org/10.1557/PROC-291-567
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DOI: https://doi.org/10.1557/PROC-291-567