Using First-Principles Calculations to Investigate the Interfacial Properties of Ni(100)/Ni3Al(100) Eutectic Structures
Abstract
:1. Introduction
2. Computational Method
3. Results and Discussion
3.1. Bulk Properties of Ni and Ni3Al
3.2. Surface Convergence
3.3. Surface Stability of Ni3Al Surfaces
4. Interfacial Properties
4.1. Atomic Structures of the Ni/Ni3Al Eutectic Interface
4.2. Interfacial Stability
4.3. Electronic Structure
5. Conclusions
- A nine-layered Ni(100) slab and a nine-layered Ni3Al(100) slab with AlNi termination and Ni termination were utilized to establish six different interface models of Ni(100)/Ni3Al(100) eutectic structures, namely, Ni-terminated and AlNi-terminated “Top” site stacking interface, Ni-terminated and AlNi-terminated “Bridge” site stacking interface, and Ni-terminated and AlNi-terminated “Center” site stacking interface configurations.
- The AlNi-terminated “Center” site stacking interface model of the Ni(100)/Ni3Al(100) eutectic structure was determined to be the most stable interfacial configuration from a comprehensive analysis of the adhesion work, interfacial energy and electronic structures.
- The PDOS and charge density difference indicated the combined bonding characteristics of covalent and metallic bonds at the interface of the AlNi-terminated and “Center” site stacking interface of the Ni(100)/Ni3Al(100) eutectic structure, which had a higher stability than the Ni-terminated and “Center” site stacking interfacial model.
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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a(Å) | C11(GPa) | C12(GPa) | C44(GPa) | B(GPa) | ||
---|---|---|---|---|---|---|
Ni | PBE | 3.529 | 283.78 | 178.75 | 110.95 | 203.76 |
Exp. [20] | 3.524 | 248.1 | 154.9 | 124.2 | 186 | |
Cal. [21] | 3.526 | 303.4 | 205.7 | 136.3 | 196.8 | |
Ni3Al | PBE | 3.577 | 240.14 | 153.89 | 124.59 | 182.64 |
Exp. [22] | 3.567 | 224.5 | 148.6 | 124.4 | 173.9 | |
DFT [23] | 3.58 | 243.8 | 148.7 | 123.4 | 182.4 [21] |
Atomic Layer (n) | Surface Energy (J/m2) | |
---|---|---|
Ni (100) | 3 | 2.24 |
5 | 2.22 | |
7 | 2.21 | |
9 | 2.20 | |
11 | 2.19 |
Termination | Interlayer | Slab Thickness | ||||
---|---|---|---|---|---|---|
3 | 5 | 7 | 9 | 11 | ||
Ni termination | Δ12 | −3.93% | −4.14% | −4.25% | −4.32% | −4.24% |
Δ23 | 0.02% | −0.04% | −0.56% | −0.55% | ||
Δ34 | 0.05% | −0.39% | −0.45% | |||
Δ45 | −0.64% | −0.75% | ||||
Δ56 | −0.003% | |||||
AlNi termination | Δ12 | −3.22% | −3.02% | −3.08% | −3.02% | −3.02% |
Δ23 | −0.21% | −0.44% | −0.39% | −0.39% | ||
Δ34 | −0.36% | −0.31% | −0.26% | |||
Δ45 | 0.03% | 0.02% | ||||
Δ56 | 0.04% |
Termination | Stacking | Fully Relaxed | |
---|---|---|---|
d0(Å) | Wad(J/m2) | ||
Ni termination | Top | 2.30 | 2.36 |
Bridge | 2.05 | 3.19 | |
Center | 1.73 | 4.34 | |
AlNi termination | Top | 2.33 | 2.26 |
Bridge | 2.1 | 3.03 | |
Center | 1.78 | 4.15 |
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Ding, Z.; Long, W.; Jiu, Y.; Yang, T.; Zhong, S.; Yang, J.; Fu, W.; Qiao, J. Using First-Principles Calculations to Investigate the Interfacial Properties of Ni(100)/Ni3Al(100) Eutectic Structures. Crystals 2023, 13, 199. https://doi.org/10.3390/cryst13020199
Ding Z, Long W, Jiu Y, Yang T, Zhong S, Yang J, Fu W, Qiao J. Using First-Principles Calculations to Investigate the Interfacial Properties of Ni(100)/Ni3Al(100) Eutectic Structures. Crystals. 2023; 13(2):199. https://doi.org/10.3390/cryst13020199
Chicago/Turabian StyleDing, Zongye, Weimin Long, Yongtao Jiu, Tianxing Yang, Sujuan Zhong, Jingwei Yang, Weijie Fu, and Jian Qiao. 2023. "Using First-Principles Calculations to Investigate the Interfacial Properties of Ni(100)/Ni3Al(100) Eutectic Structures" Crystals 13, no. 2: 199. https://doi.org/10.3390/cryst13020199