Effects of Grain Boundary Misorientation Angle on the Mechanical Behavior of Al Bicrystals
Abstract
:1. Introduction
2. Materials and Methods
2.1. Molecular Dynamics Modeling
2.2. Simulations and Specimens
3. Results and Discussion
3.1. Deformation Mechanisms and Mechanical Properties
3.2. Fracture Resistance
3.3. Crack Propagation under Cyclic Loading
4. Conclusions
- GB misorientation has a beneficial effect on the mechanical properties of Al bicrystals, increasing the with increasing misorientation angles.
- Regarding fracture resistance, the GB misorientation improves and with increasing misorientation angles.
- A gradual change from brittle (for 0° °) to ductile (for > 20°) behavior is observed in Al bicrystals for tilt GB misorientations.
- For twist GB misorientations, abundant voids and dislocations are formed in the bicrystals, suggesting a ductile behavior.
- GB misorientation works as a barrier that arrests crack growth, as observed in the simulations of cracked bicrystals.
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Atomistic System | Loading | Initial Defect | GB | Angle (°) |
---|---|---|---|---|
Single crystal | Monotonic | Edge crack | - | - |
Cyclic | Edge crack | - | - | |
Bicrystal | Monotonic | Edge crack | Tilt () | 5, 10, 20, 30 |
Monotonic | Edge crack | Twist () | 5, 10, 20, 30 | |
Monotonic | - | Tilt () | 5, 10, 20, 30 | |
Monotonic | - | Twist () | 5, 10, 20, 30 | |
Cyclic | Edge crack | Tilt () | 5, 10, 20, 30 | |
Cyclic | Edge crack | Twist () | 5, 10, 20, 30 |
GB | Angle (°) | E (GPa) | (GPa) |
---|---|---|---|
Tilt | 5 | 59.72 | 2.4200 |
10 | 61.20 | 3.0211 | |
20 | 62.06 | 3.1683 | |
30 | 61.30 | 3.3804 | |
Twist | 5 | 64.33 | 1.8857 |
10 | 65.25 | 2.4225 | |
20 | 69.87 | 3.7715 | |
30 | 67.50 | 2.9035 |
Angle (°) | (nm) | (nm) | (GPa) | (J/m2) | (J/m2) | |
---|---|---|---|---|---|---|
Tilt GB | 5 | 1.987 | 2.045 | 2.267 | 3.53 | 3.64 |
10 | 1.987 | 4.133 | 2.313 | 3.61 | 7.51 | |
20 | 2.052 | 2.733 | 2.711 | 4.36 | 5.81 | |
30 | 1.807 | 3.870 | 2.755 | 3.91 | 8.37 | |
Twist GB | 5 | - | - | 1.561 | - | - |
10 | - | - | 2.239 | - | - | |
20 | 1.406 | - | 2.655 | 2.93 | - | |
30 | 1.533 | - | 2.700 | 3.25 | - |
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Velilla-Díaz, W.; Zambrano, H.R. Effects of Grain Boundary Misorientation Angle on the Mechanical Behavior of Al Bicrystals. Nanomaterials 2023, 13, 3031. https://doi.org/10.3390/nano13233031
Velilla-Díaz W, Zambrano HR. Effects of Grain Boundary Misorientation Angle on the Mechanical Behavior of Al Bicrystals. Nanomaterials. 2023; 13(23):3031. https://doi.org/10.3390/nano13233031
Chicago/Turabian StyleVelilla-Díaz, Wilmer, and Habib R. Zambrano. 2023. "Effects of Grain Boundary Misorientation Angle on the Mechanical Behavior of Al Bicrystals" Nanomaterials 13, no. 23: 3031. https://doi.org/10.3390/nano13233031