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Tunable lattice distortion in MgCoNiCuZnO5 entropy-stabilized oxide

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Abstract

Lattice distortion in high-entropy alloys is postulated to have major effects on their thermophysical properties. There are limited studies that have looked at the effect of lattice distortion on entropy-stabilized oxides. In this study, lattice distortion in the entropy-stabilized oxide, MgCoNiCuZnO5, is explored as a function of temperature. This work uses molecular dynamics (MD) to identify the explicit distances that each atom and atom type distorts from its parent rocksalt crystal structure. Our goal in this work is to understand how the manipulation of the interatomic potential parameters used to define the structure can effectively change the lattice distortion in this system. The results show that lattice distortion increases with temperature and that it can be increased or decreased by changing the atomic composition, the equiatomic ratio, or by judiciously replacing some atoms with alternative elements. Such optimization can potentially modify thermophysical properties of the alloy.

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Data availability

The raw data required to reproduce these findings are available upon request. The processed data required to reproduce these findings are available upon request.

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Acknowledgments

We acknowledge Dr. Hamed Attariani for helping to fit the potential parameters during the initial stages of the project.

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Authors and Affiliations

  1. Department of Materials Science and Engineering, University of Virginia, Charlottesville, VA, 22904, USA

    Jonathan Kaufman & Keivan Esfarjani

  2. Department of Mechanical and Aerospace Engineering, University of Virginia, Charlottesville, VA, 22904, USA

    Keivan Esfarjani

  3. Department of Physics, University of Virginia, Charlottesville, VA, 22904, USA

    Keivan Esfarjani

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  1. Jonathan Kaufman
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Correspondence to Jonathan Kaufman.

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Kaufman, J., Esfarjani, K. Tunable lattice distortion in MgCoNiCuZnO5 entropy-stabilized oxide. Journal of Materials Research 36, 1615–1623 (2021). https://doi.org/10.1557/s43578-021-00198-2

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