Solute Segregation and Pinning Effect on Lateral Twin Boundary in Magnesium
Abstract
:1. Introduction
2. Methodology
3. Results and Discussion
4. Conclusions
- The coherent T-PP2 interface of the lateral TBs with minor excess volume and obvious extended bonds should be less stiff than the region far from the interface. Therefore, alloying elements with a significant difference in atomic radius with regard to Mg possess more negative segregation energy.
- Combined with the data of formation energy, DFT calculations enable the selection of alloying elements with a good solubility and pinning effect on a coherent T-PP2 interface. Ge, Ga, Y, Gd, Pm, La and Ca can form stable segregation on the T-PP2; meanwhile, they also have a strong pinning effect on the interface.
- Along the semi-coherent T-PP2 interface, solute atoms segregated in coherent regions are more effective at pinning TB migration than those segregated in misfit regions.
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Element | Valency | K-Mesh | Structure | Lattice (Å) | ECoh (eV) |
---|---|---|---|---|---|
Zn | 12 | 30 × 29 × 27 | Hexagonal | a = 2.61, c = 4.87 | −1.10 |
Ge | 14 | 7 × 12 × 23 | Cubic | a = 5.67 | −4.51 |
Ga | 13 | 9 × 9 × 29 | Orthorhombic | a = 4.43, b = 7.60, c = 4.56 | −2.89 |
Al | 3 | 7 × 12 × 23 | Cubic | a = 4.04 | −3.75 |
Cd | 12 | 27 × 25 × 22 | Hexagonal | a = 2.96, c = 5.89 | −0.74 |
Li | 3 | 9 × 15 × 30 | Cubic | a = 4.33 | −1.91 |
Mg | 2 | 25 × 24 × 26 | Hexagonal | a = 3.17, c = 5.14 | −1.51 |
Zr | 12 | 24 × 23 × 25 | Hexagonal | a = 3.24, c = 5.17 | −8.52 |
Sc | 11 | 9 × 14 × 28 | Cubic | a = 4.65 | −6.20 |
Na | 7 | 10 × 16 × 31 | Cubic | a = 4.21 | −1.31 |
Dy | 9 | 22 × 21 × 24 | Hexagonal | a = 3.64, c = 5.58 | −4.53 |
Y | 11 | 8 × 13 × 26 | Cubic | a = 5.10 | −6.40 |
Yb | 8 | 10 × 15 × 31 | Cubic | a = 4.24 | −1.46 |
Gd | 9 | 22 × 21 × 22 | Hexagonal | a = 3.64, c = 5.59 | −4.57 |
Pm | 11 | 22 × 21 × 11 | Hexagonal | a = 3.68, c = 11.80 | −4.68 |
Ca | 10 | 7 × 12 × 24 | Cubic | a = 5.58 | −1.93 |
K | 9 | 8 × 12 × 24 | Cubic | a = 5.40 | −1.04 |
Ce | 12 | 9 × 14 × 28 | Cubic | a = 4.67 | −5.92 |
La | 11 | 21 × 20 × 11 | Hexagonal | a = 3.80, c = 12.04 | −4.88 |
Ba | 10 | 9 × 8 × 18 | Hexagonal | a = 4.63, b = 8.02, c = 7.29 | −1.88 |
Solute | (eV) | (eV) |
---|---|---|
Zn | −0.055 | −0.082 |
Ge | −0.047 | −0.230 |
Ga | −0.045 | −0.281 |
Al | −0.013 | 0.095 |
Cd | −0.008 | −0.290 |
Li | −0.031 | −0.177 |
Mg | - | - |
Zr | 0.034 | 0.611 |
Sc | −0.014 | −0.044 |
Na | −0.043 | 0.302 |
Dy | −0.039 | −0.129 |
Y | −0.048 | −0.224 |
Yb | −0.064 | −0.032 |
Gd | −0.043 | −0.197 |
Pm | −0.061 | −0.259 |
Ca | −0.074 | −0.127 |
K | −0.129 | 1.106 |
Ce | 0.049 | 0.832 |
La | −0.087 | −0.281 |
Ba | −0.212 | 0.256 |
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Zhang, H.; Zhang, Q.; Sun, H.; Gong, M.; Wang, J.; Liu, Y. Solute Segregation and Pinning Effect on Lateral Twin Boundary in Magnesium. Metals 2024, 14, 942. https://doi.org/10.3390/met14080942
Zhang H, Zhang Q, Sun H, Gong M, Wang J, Liu Y. Solute Segregation and Pinning Effect on Lateral Twin Boundary in Magnesium. Metals. 2024; 14(8):942. https://doi.org/10.3390/met14080942
Chicago/Turabian StyleZhang, Haoyan, Qi Zhang, Haowen Sun, Mingyu Gong, Jian Wang, and Yue Liu. 2024. "Solute Segregation and Pinning Effect on Lateral Twin Boundary in Magnesium" Metals 14, no. 8: 942. https://doi.org/10.3390/met14080942