A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe3Al
Abstract
:1. Introduction
2. Materials and Methods
3. Results
4. Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
Appendix A
References
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Computed Properties | Figure 3a | Figure 3b | Figure 3c | Figure 3d | Figure 3e |
---|---|---|---|---|---|
E (meV per 64 atoms) | 0 | 40 | 73 | 82 | 105 |
( per 64 atoms) | 81.0 | 81.8 | 82.6 | 82.6 | 82.4 |
() | −0.9 | −1.1 | −1.3 | −1.3 | −1.3 |
() Fe | 14 × (2.3–2.5) | 14 × (2.3–2.5) | 14 × (2.3–2.5) | 14 × (2.3-2.5) | 14 × (2.3–2.5) |
() Fe no Cr in 1NN | 24 × (1.8–1.9) | 20 × (1.8–1.9) | 16 × (1.8–1.9) | 16 × (1.8-1.9) | 16 × (1.8–1.9) |
Fe with 1 Cr in 1NN | 8 × 1.5 | 16 × (1.5–1.6) | 16 × 1.5 | 16 × 1.5 | |
Fe with 2 Cr in 1NN | 8 × 0.9 | 4 × 0.8 |
Computed Properties | Figure 4a | Figure 4b | Figure 4c | Figure 4d |
---|---|---|---|---|
E (meV per 64 atoms) | 0 | −20 | −189 | −30 |
( per 64 atoms) | 82.4 | 82.5 | 80.8 | 77.2 |
() | −1.2 | −1.2 | −0.9 | −1.3 |
() Fe | 14 × (2.3–2.6) | 14 × (2.3–2.5) | 14 × (2.3–2.6) | 14 × (2.3–2.4) |
() Fe no Cr in 1NN | 16 × (1.8–1.9) | 16 × (1.8–1.9) | 20 × (1.8–1.9) | 20 × (1.8–1.9) |
Fe with 1 Cr in 1NN | 16 × (1.4–1.6) | 16 × 1.5 | 8 × (1.5–1.6) | 8 × 1.4 |
Fe with 2 Cr in 1NN | 4 × 0.5 | 4 × 0.0 |
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Friák, M.; Všianská, M.; Šob, M. A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe3Al. Materials 2019, 12, 3954. https://doi.org/10.3390/ma12233954
Friák M, Všianská M, Šob M. A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe3Al. Materials. 2019; 12(23):3954. https://doi.org/10.3390/ma12233954
Chicago/Turabian StyleFriák, Martin, Monika Všianská, and Mojmír Šob. 2019. "A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe3Al" Materials 12, no. 23: 3954. https://doi.org/10.3390/ma12233954