Theoretical Predictions of Structure, Mechanics, Dislocation, and Electronics Properties of FeTi Alloy at High Pressure
Abstract
:1. Introduction
2. Methodology
3. Results and Discussions
3.1. Structure Properties and Stability
3.2. Mechanical Properties
3.3. Anisotropy
3.4. Hardness and Yield Strength
3.5. Energy Factor K
3.6. Electronic Properties
4. Conclusions
- (1)
- In the range of applied pressure (0–50 GPa), an FeTi alloy can exist stably and is not prone to producing structural phase transition.
- (2)
- With increasing pressure, the abilities to resist bulk and elastic deformations get stronger. An FeTi alloy is a kind of material with good ductility, and its ductility can be enhanced at high pressure.
- (3)
- Shear deformation in the direction is more difficult than that in the direction under the same pressure, and high pressure prevents elastic deformation in the direction. Cauchy pressure indicates that the metallic bond is predominant and gets stronger under high pressure.
- (4)
- High pressure can generally enhance the Vickers hardness and yield strength of an FeTi alloy, and the maximum values of Vickers hardness and yield strength occur at GPa.
- (5)
- High pressure inhibits dislocation nucleation and twinning deformation and then reduce the plasticity of FeTi hydrogen storage alloys. The edge dislocation is more difficult to nucleate with regard to screw dislocation.
- (6)
- The TDOS reveals that high pressure is inclined to promote the structural stability for FeTi hydrogen storage alloys instead of structural transition induced by high pressure.
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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FeTi | Present | Experiments | Theoretical Data |
---|---|---|---|
Lattice parameter | 2.945 | 2.978 [23], 2.972 [24] | 2.943 [15], 2.953 [14], 2.95 [16] 2.96 [5], 2.97 [25] |
FeTi | Present | Experiments | Theoretical Calculations |
---|---|---|---|
C11 | 379.44 | 310 [30], 325 [29] | 304 [31], 351.70 [14], 384.74 [15], 385 [16] |
C12 | 100.89 | 86.2 [30], 121 [29] | 136 [31], 86.82 [14], 102.42 [15], 95 [16] |
C44 | 71.04 | 74.9 [30], 69 [29] | 138 [31], 73.08 [14], 66.96 [15], 72 [16] |
B | 193.74 | 160.8 [30], 189 [29] | 175.11 [14], 196.52 [15], 191.66 [16] |
E | 241.28 | 223 [30], 213 [29] | 236.88 [14], 235.84 [15], 244.58 [16] |
G | 93.34 | 88 [30], 81 [29] | 92.93 [14], 90.71 [15], 95 [16] |
σ | 0.21 | 0.26 [30], 0.31 [29] | 0.27 [14], 0.29 [15], 0.28 [16] |
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Zhang, L.; Chen, H.; Wang, Z.; Ma, L.; Tang, P. Theoretical Predictions of Structure, Mechanics, Dislocation, and Electronics Properties of FeTi Alloy at High Pressure. Metals 2023, 13, 1547. https://doi.org/10.3390/met13091547
Zhang L, Chen H, Wang Z, Ma L, Tang P. Theoretical Predictions of Structure, Mechanics, Dislocation, and Electronics Properties of FeTi Alloy at High Pressure. Metals. 2023; 13(9):1547. https://doi.org/10.3390/met13091547
Chicago/Turabian StyleZhang, Linkun, Hong Chen, Zhipeng Wang, Li Ma, and Pingying Tang. 2023. "Theoretical Predictions of Structure, Mechanics, Dislocation, and Electronics Properties of FeTi Alloy at High Pressure" Metals 13, no. 9: 1547. https://doi.org/10.3390/met13091547