Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys

Wai Yim Ching; Saro San; Jamieson Brechtl; Ridwan Sakidja; Miqin Zhang; Peter K. Liaw

doi:10.1038/s41524-020-0321-x

Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys

Wai Yim Ching, Saro San, Jamieson Brechtl, Ridwan Sakidja, Miqin Zhang, Peter K. Liaw

Research output: Contribution to journal › Article › peer-review

80 Scopus citations

Abstract

High-entropy alloys (HEAs) have attracted great attention due to their many unique properties and potential applications. The nature of interatomic interactions in this unique class of complex multicomponent alloys is not fully developed or understood. We report a theoretical modeling technique to enable in-depth analysis of their electronic structures and interatomic bonding, and predict HEA properties based on the use of the quantum mechanical metrics, the total bond order density (TBOD) and the partial bond order density (PBOD). Application to 13 biocompatible multicomponent HEAs yields many new and insightful results, including the inadequacy of using the valence electron count, quantification of large lattice distortion, validation of mechanical properties with experiment data, modeling porosity to reduce Young’s modulus. This work outlines a road map for the rational design of HEAs for biomedical applications.

Original language	English
Article number	45
Journal	npj Computational Materials
Volume	6
Issue number	1
DOIs	https://doi.org/10.1038/s41524-020-0321-x
State	Published - Dec 1 2020
Externally published	Yes

Funding

This research used the resources of the National Energy Research Scientific Computing Center supported by DOE under Contract No. DE-AC03-76SF00098 and the Research Computing Support Services (RCSS) of the University of Missouri System. We thank C. Lee, Prof. V. Keppens and B. L. Musico for the helpful discussion on experimental measurements of elastic properties using neutrons and ultrasonics. The project is partially supported by DOE-NETL grant DE-FE0031554 (R.S. and W.-Y.C.). S.S. was supported in part from funds provided by the University of Missouri-Kansas City, School of Graduate Studies. P.K.L. is supported by the National Science Foundation (DMR-1611180 and 1809640) and Department of Energy (FE0008855 and DE-FE-0011194) with Drs. J. Mullen, V. Cedro, R. Dunst, S. Markovich, G. Shiflet, and D. Farkas as program managers and the U.S. Army Office Project (W911NF-13-1-0438 and W911NF-19-2-0049) with the program managers, Drs. M.P. Bakas, S. N. Mathaudhu, and D.M. Stepp.

Funders	Funder number
DOE-NETL	DE-FE0031554
University of Missouri System
National Science Foundation	1611180, DMR-1611180, 1809640
U.S. Department of Energy	DE-FE-0011194, FE0008855, DE-AC03-76SF00098
U.S. Army	W911NF-19-2-0049, W911NF-13-1-0438
University of Missouri-Kansas City

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abstract = "High-entropy alloys (HEAs) have attracted great attention due to their many unique properties and potential applications. The nature of interatomic interactions in this unique class of complex multicomponent alloys is not fully developed or understood. We report a theoretical modeling technique to enable in-depth analysis of their electronic structures and interatomic bonding, and predict HEA properties based on the use of the quantum mechanical metrics, the total bond order density (TBOD) and the partial bond order density (PBOD). Application to 13 biocompatible multicomponent HEAs yields many new and insightful results, including the inadequacy of using the valence electron count, quantification of large lattice distortion, validation of mechanical properties with experiment data, modeling porosity to reduce Young{\textquoteright}s modulus. This work outlines a road map for the rational design of HEAs for biomedical applications.",

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AU - Liaw, Peter K.

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Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys

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