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Model interatomic potentials and lattice strain in a high-entropy alloy

Published online by Cambridge University Press:  06 August 2018

Diana Farkas  and
Alfredo Caro
Diana Farkas*
Affiliation:
Department of Materials Science and Engineering, Virginia Tech, Blacksburg, Virginia 24061, USA
Alfredo Caro
Affiliation:
Science and Technology Campus, George Washington University, Ashburn, Virginia 20147, USA
*
a)Address all correspondence to this author. e-mail: [email protected]
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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.

Keywords

alloyinteratomic arrangementssimulation
Type
Article
Information
Journal of Materials Research , Volume 33 , Issue 19: Focus Issue: Fundamental Understanding and Applications of High-Entropy Alloys , 14 October 2018 , pp. 3218 - 3225
Copyright
Copyright © Materials Research Society 2018 

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