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Keywords = interfacial atomic binding evolution

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11 pages, 2857 KB  
Article
Revealing the Interface Characteristic and Bonding Ability of CoCrFeNi High Entropy Alloy/Al Composite by First-Principles Calculations
by Yunzi Liu, Yong Gao and Jian Chen
Materials 2023, 16(20), 6692; https://doi.org/10.3390/ma16206692 - 14 Oct 2023
Cited by 2 | Viewed by 1761
Abstract
In this work, the interfacial atomic bonding process and atom-matching structure of Al atoms deposited on the crystal plane of CoCrFeNi HEA were investigated by first-principles calculations. The relevant physical parameters, including crystal structure, lattice constants, chemical bonding, and differential charge distribution, were [...] Read more.
In this work, the interfacial atomic bonding process and atom-matching structure of Al atoms deposited on the crystal plane of CoCrFeNi HEA were investigated by first-principles calculations. The relevant physical parameters, including crystal structure, lattice constants, chemical bonding, and differential charge distribution, were studied in detail. The results showed that the constructed crystal model of CoCrFeNi HEA has a stable structure, and the binding energy of Al atoms deposited constantly on different crystal planes at different sites is less than −16.21 eV, indicating a strong interface bonding ability. With the increase in deposited atoms, the material is subjected to a phase transition from two-dimensional chemical adsorption of Al atoms in a single layer to three-dimensional chemical binding of the bulk. Furthermore, the electron cloud occurred through the interaction of positive and negative charges at the interface, indicating that the charge has been transferred along with a chemical bond between Al and CoCrFeNi atoms. It can be thought that the interface formed a stable structure and possessed low mismatch stress. This work provides a theoretical basis for designing CoCrFeNi series HEA-reinforced Al matrix composites. Full article
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