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

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

doi:10.1038/s41524-020-0321-x

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

Journal Article · Wed May 06 00:00:00 EDT 2020 · npj Computational Materials

DOI:https://doi.org/10.1038/s41524-020-0321-x· OSTI ID:1617778

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Univ. of Missouri, Kansas City, MO (United States)
Univ. of Tennessee, Knoxville, TN (United States)
Missouri State Univ., Springfield, MO (United States)
Univ. of Washington, Seattle, WA (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1617778

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 6; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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