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Influence of compositional complexity on species diffusion behavior in high-entropy solid-solution alloys

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Abstract

Detailed comparative molecular dynamics simulations of the diffusion process in a model quinary equiatomic FeNiCrCoCu FCC alloy are presented. Vacancy-assisted diffusion is studied by a statistical technique obtaining distributions of vacancy formation and migration energy values. In addition, vacancy migration is simulated using molecular dynamics at high temperatures and monitoring mean square displacements over time. To assess the role of compositional complexity, the results are compared to corresponding simulations in each of the pure individual components of the alloy as well as the corresponding “average atom” potential, with similar properties to the alloy but no compositional randomness. The comparison shows that the diffusion kinetics in the random alloy is not slower than in the average atom material or the average of the components, indicating that compositional fluctuations do not always result in “sluggish” diffusion. The results are compared with experimental data for self-diffusion in similar high-entropy alloys.

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Acknowledgments

The authors acknowledge Advanced Research Computing at Virginia Tech for providing computational resources and technical support that have contributed to the results reported within this paper. URL: https://arc.vt.edu/. AS acknowledges the support from Virginia Tech’s Institute of Critical Technologies and Applied Sciences Doctoral Scholars Program. DF acknowledges support from the National Science Foundation, Grant 1507846. XMB acknowledges the support from the National Science Foundation under Grant No. 1847780.

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  1. Department of Materials Science & Engineering, Virginia Polytechnic Institute and State University, Blacksburg, VA, 24061, USA

    Axel Seoane, Diana Farkas & Xian-Ming Bai

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  1. Axel Seoane
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Correspondence to Diana Farkas.

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Seoane, A., Farkas, D. & Bai, XM. Influence of compositional complexity on species diffusion behavior in high-entropy solid-solution alloys. Journal of Materials Research 37, 1403–1415 (2022). https://doi.org/10.1557/s43578-022-00545-x

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