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- W3022874744 abstract "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." @default.
- W3022874744 created "2020-05-13" @default.
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- W3022874744 date "2020-05-06" @default.
- W3022874744 modified "2023-10-11" @default.
- W3022874744 title "Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys" @default.
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- W3022874744 doi "https://doi.org/10.1038/s41524-020-0321-x" @default.
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