Table 2 Comparison of mechanical properties predicted by tANNs model and MD simulations for atomistic structures with varying vacancy concentrations (0 to 10).
Percentage of vacancy | MD values (GPa) | tANNs values (GPa) | Relative error% | ||||||
|---|---|---|---|---|---|---|---|---|---|
0 | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) |
224.988 | 137.805 | 120.265 | 224.357 | 137.533 | 119.855 | 0.28 | 0.197 | 0.34 | |
1 | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) |
218.123 | 133.369 | 114.907 | 217.731 | 133.09 | 114.673 | 0.179 | 0.209 | 0.203 | |
2 | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) |
211.341 | 128.902 | 109.725 | 211.017 | 128.59 | 109.436 | 0.146 | 0.242 | 0.263 | |
3 | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) |
204.654 | 124.494 | 104.653 | 204.293 | 124.13 | 104.391 | 0.176 | 0.499 | 0.25 | |
4 | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) |
198.158 | 120.157 | 99.7165 | 197.725 | 119.787 | 99.5237 | 0.218 | 0.307 | 0.323 | |
5 | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) |
191.359 | 115.692 | 94.8591 | 191.037 | 115.395 | 94.702 | 0.168 | 0.256 | 0.156 | |
6 | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) |
184.617 | 111.233 | 90.2093 | 184.328 | 111.017 | 89.9814 | 0.156 | 0.194 | 0.252 | |
7 | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) |
177.742 | 106.69 | 85.4007 | 177.421 | 106.515 | 85.1471 | 0.18 | 0.164 | 0.296 | |
8 | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) |
171.074 | 102.336 | 80.9335 | 170.833 | 102.256 | 80.6902 | 0.141 | 0.078 | 0.3 | |
9 | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) |
163.982 | 97.5064 | 76.44 | 163.712 | 97.6686 | 75.9397 | 0.164 | 0.166 | 0.654 | |
10 | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) | \(C_{11}\) | \(C_{12}\) | \(C_{44}\) |
154.345 | 91.9722 | 70.4095 | 154.079 | 91.812 | 70.187 | 0.172 | 0.174 | 0.316 | |
