× Updated! Potentials that share interactions are now listed as related models.


Citation: D. Farkas, and A. Caro (2018), "Model interatomic potentials and lattice strain in a high-entropy alloy", Journal of Materials Research, 33(19), 3218-3225. DOI: 10.1557/jmr.2018.245.
Abstract: A set of embedded atom method model interatomic potentials is presented to represent a high-entropy alloy with five components. The set is developed to resemble but not model precisely face-centered cubic (fcc) near-equiatomic mixtures of Fe–Ni–Cr–Co–Cu. The individual components have atomic sizes deviating up to 3%. With the heats of mixing of all binary equiatomic random fcc mixtures being less than 0.7 kJ/mol and the corresponding value for the quinary being −0.0002 kJ/mol, the potentials predict the random equiatomic fcc quinary mixture to be stable with respect to phase separation or ordering and with respect to bcc and hcp random mixtures. The details of lattice distortion, strain, and stress states in this phase are reported. The standard deviation in the individual nearest neighbor bond lengths was found to be in the range of 2%. Most importantly, individual atoms in the alloy were found to be under atomic strains up to 0.5%, corresponding to individual atomic stresses up to several GPa.

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Notes: This file was provided by Diana Farkas (Virginia Tech) on 19 March 2019 and posted with her permission. Update 2019-05-20: Superseded by new version.
File(s): superseded

See Computed Properties
Notes: This file was provided by Diana Farkas (Virginia Tech) on 20 May 2019. Professor Farkas notes "The update is to make the potentials go to zero smoothly for distances of 5.8 Å. The original version went up to 6 Å and the last 0.2 Å were not smooth. This does not affect any of the common calculations but may make a difference in some cases like Peierls stresses of dislocations."
Date Created: October 5, 2010 | Last updated: June 09, 2022