Revealing the Interface Characteristic and Bonding Ability of CoCrFeNi High Entropy Alloy/Al Composite by First-Principles Calculations
Abstract
:1. Introduction
2. Methodology
3. Results and Discussion
3.1. Crystal Structure Model of CoCrFeMnNi HEA
3.2. Interfacial Atomic Matching Structure and Binding Energy
3.3. Chemical Bonding and Charge Distribution
4. Conclusions
- (1)
- An optimization CoCrFeNi HEA unit cell model with an FCC crystal structure was established by first-principles calculations and calculated the total energy of a single Al atom, which is −3.73 eV;
- (2)
- When the Al atoms are deposited at different sites on different crystal planes of HEA, the binding energy values are less than −16.21 eV. The interfacial atomic matching evolution process shows very little mismatch stress, tending to form a stable three-dimensional transition layer between the reinforcement and the matrix in the CoCrFeNi/Al composite;
- (3)
- The electron cloud distribution through charge transfer reveals the strong chemical bond formation and confirms that the interface formation is a chemical bonding process, indicating a strong interfacial bonding ability.
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Sites | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 |
---|---|---|---|---|---|---|---|---|---|
Z1 | −17.67 | −17.33 | −17.32 | −17.52 | −17.36 | −17.34 | −17.35 | −17.43 | - |
Z2 | −16.86 | −16.21 | −16.46 | −17.05 | −16.72 | −17.14 | −16.50 | −17.52 | - |
Diagonal plane | −32.25 | −32.19 | −32.26 | −32.15 | −32.29 | −32.36 | −32.34 | −32.49 | −32.35 |
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Liu, Y.; Gao, Y.; Chen, J. Revealing the Interface Characteristic and Bonding Ability of CoCrFeNi High Entropy Alloy/Al Composite by First-Principles Calculations. Materials 2023, 16, 6692. https://doi.org/10.3390/ma16206692
Liu Y, Gao Y, Chen J. Revealing the Interface Characteristic and Bonding Ability of CoCrFeNi High Entropy Alloy/Al Composite by First-Principles Calculations. Materials. 2023; 16(20):6692. https://doi.org/10.3390/ma16206692
Chicago/Turabian StyleLiu, Yunzi, Yong Gao, and Jian Chen. 2023. "Revealing the Interface Characteristic and Bonding Ability of CoCrFeNi High Entropy Alloy/Al Composite by First-Principles Calculations" Materials 16, no. 20: 6692. https://doi.org/10.3390/ma16206692