Molecular Dynamics Study on Crack Angle Effect on Amorphous Silica Fracture Performance
Abstract
:1. Introduction
2. Simulation Methods
2.1. Amorphous SiO2 Model Development
2.2. Amorphous SiO2 Model Parameters Comparison
2.2.1. Specific Surface Energy
2.2.2. Density and Radial Distribution Function (RDF)
2.3. Crack Model and Tensile Process
3. Results and Discussion
3.1. The Influence of Crack Angle on Mechanical Properties
3.2. The Influence of Crack Angle on Crack Propagation
3.3. The Influence of Crack Angle on Energy Evolution
4. Conclusions
- (1)
- As the crack angle increases, the ultimate stress and strain of the model gradually decrease from 19.727 GPa and 0.237 at 0° to 11.971 GPa and 0.150 at 90°. The tensile and shear components around the crack will vary from the change of crack angle.
- (2)
- The crack propagation path in the fracture process exhibits a “Z” shape due to the coupling effect of tensile and shear loads, and the crack branching and healing phenomena occur at crack angles of 30° and 45°. The average bond length and crack angle of the model during the fracture exhibit a nonlinear trend.
- (3)
- As the crack angle increases, the maximum elastic energy stored in the model at the ultimate strain gradually decreases, with a maximum value of 2.758 times the minimum value. The elastic energy efficiency gradually increases with the increase in crack angle, and the R2 fitted by the linear regression model for its trend is 0.986. As the crack angle increases, the new surface energy at the time of the model completely fractured first increases and then decreases, and its maximum value at 45° is 1.448 times the minimum value at 90°. The new surface energy efficiency gradually increases and stabilizes with the increase in crack angle, and its maximum value is 2.678 times the minimum value. The R2 fitted by the progressive regression model for the new surface energy efficiency is 0.994.
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Model | Dimensions LX × LY × LZ (nm) | Density (g/cm3) | Number of Atoms |
---|---|---|---|
I | 5.10 × 4.91 × 1.08 | 2.65 | 2160 |
II | 5.24 × 5.38 × 1.18 | 2.16 | 2160 |
III | 26.21 × 26.93 × 1.18 | 2.16 | 54,000 |
Slicing Position | (nm2) | (×10−15) | (J/m2) |
---|---|---|---|
x0.25 | 31.633 | 0.144 | 2.277 |
x0.50 | 31.633 | 0.140 | 2.211 |
x0.75 | 31.633 | 0.158 | 2.491 |
y0.25 | 30.905 | 0.139 | 2.252 |
y0.50 | 30.905 | 0.154 | 2.483 |
y0.75 | 30.905 | 0.132 | 2.136 |
z0.25 | 705.534 | 3.532 | 2.503 |
z0.50 | 705.534 | 3.323 | 2.355 |
z0.75 | 705.534 | 3.229 | 2.288 |
Structural Parameters | Our Simulation Results | Previous Simulation Results [20,24] | Experimental Results [29] |
---|---|---|---|
Density (g/cm3) | 2.16 | 2.14 | 2.20 |
Si-Si RDF 1st peak position (nm) | 0.3075 | 0.3071 | 0.3077 |
Si-Si RDF 2nd peak position (nm) | 0.5075 | 0.5193 | 0.5182 |
O-O RDF 1st peak position (nm) | 0.2525 | 0.2538 | 0.2626 |
O-O RDF 2nd peak position (nm) | 0.4925 | 0.4896 | 0.5097 |
Si-O RDF 1st peak position (nm) | 0.1575 | 0.1633 | 0.1608 |
Si-O RDF 2nd peak position (nm) | 0.3875 | 0.3969 | 0.4061 |
Crack Angle | (nm/nm) | (GPa) | (GPa) |
---|---|---|---|
Intact | 0.291 | 23.705 | 73.981 |
0° | 0.237 | 19.727 | 73.586 |
30° | 0.185 | 15.245 | 72.488 |
45° | 0.180 | 14.722 | 70.674 |
60° | 0.165 | 13.275 | 70.489 |
90° | 0.150 | 11.971 | 70.082 |
Crack Angle | ε, nm/nm | Average Bond Length, Å |
---|---|---|
0° | 0.237 | 1.630 |
0.252 | 1.620 | |
0.273 | 1.582 | |
30° | 0.185 | 1.612 |
0.200 | 1.602 | |
0.217 | 1.583 | |
45° | 0.180 | 1.610 |
0.195 | 1.602 | |
0.213 | 1.584 | |
60° | 0.165 | 1.606 |
0.180 | 1.602 | |
0.199 | 1.583 | |
90° | 0.150 | 1.602 |
0.165 | 1.598 | |
0.182 | 1.582 |
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Cao, X.; Pan, Y.; Zhang, C.; Bi, Y.; Liu, P.; Wang, C.; Tang, C. Molecular Dynamics Study on Crack Angle Effect on Amorphous Silica Fracture Performance. Minerals 2023, 13, 1068. https://doi.org/10.3390/min13081068
Cao X, Pan Y, Zhang C, Bi Y, Liu P, Wang C, Tang C. Molecular Dynamics Study on Crack Angle Effect on Amorphous Silica Fracture Performance. Minerals. 2023; 13(8):1068. https://doi.org/10.3390/min13081068
Chicago/Turabian StyleCao, Xingjian, Yongtai Pan, Chuan Zhang, Yankun Bi, Pengfei Liu, Congcong Wang, and Chenjie Tang. 2023. "Molecular Dynamics Study on Crack Angle Effect on Amorphous Silica Fracture Performance" Minerals 13, no. 8: 1068. https://doi.org/10.3390/min13081068