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.
Department(s)
Physics, Astronomy, and Materials Science
Document Type
Article
DOI
https://doi.org/10.1038/s41524-020-0321-x
Rights Information
© 2020 by the authors. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
Publication Date
12-1-2020
Recommended Citation
Ching, Wai-Yim, Saro San, Jamieson Brechtl, Ridwan Sakidja, Miqin Zhang, and Peter K. Liaw. "Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys." npj Computational Materials 6, no. 1 (2020): 1-10.
Journal Title
npj Computational Materials
