Table 1 NNP and DFT predicted lattice constants (a and c in Å), elastic constants (cij in GPa), polycrystalline shear (μ) and bulk (κ) moduli (in GPa) of wurtzite ZnO, wurtzite GaN and cubic SrTiO3
From: Neural network potential for dislocation plasticity in ceramics
a | c | c11 | c12 | c13 | c33 | c44 | c66 | μ | κ | Note | |
|---|---|---|---|---|---|---|---|---|---|---|---|
wurtzite ZnO | 3.287 | 5.305 | 201 | 120 | 101 | 213 | 38 | 41 | 43.42 | 129.17 | This work, NNP |
3.287 | 5.306 | 188 | 107 | 94 | 201 | 37 | 40 | 41.22 | 129.59 | This work, GGA-PBE | |
3.278 | 5.291 | GGA-PBE23 | |||||||||
191.5 | 108.7 | 95 | 206.7 | 41.4 | 38 | PBE110 | |||||
221.1 | 105.9 | 87.4 | 234.3 | 57.6 | 53.4 | PBE+U110 | |||||
3.195 | 5.160 | LDA111 | |||||||||
3.148 | 5.074 | LDA+U111 | |||||||||
3.25 | 5.21 | Exp.112 | |||||||||
190 | 110 | 90 | 196 | 39 | 40 | Exp.112 | |||||
206 | 117 | 118 | 211 | 44.3 | 44.6 | Exp.113 | |||||
209.7 | 121.1 | 105.1 | 210.9 | 42.47 | 44.29 | Exp.114 | |||||
wurtzite GaN | 3.224 | 5.290 | 335 | 143 | 123 | 392 | 79 | 92 | 93.38 | 204.25 | This work, NNP |
3.248 | 5.282 | 329 | 128 | 96 | 355 | 86 | 100 | 99.42 | 183.44 | This work, GGA-PBE | |
356 | 146 | 115 | 382 | 91 | 105 | 205 | LDA115 | ||||
3.190 | 5.189 | Exp.116 | |||||||||
3.189 | 5.178 | Exp.117 | |||||||||
390 | 145 | 106 | 398 | 105 | 123 | Exp.118 | |||||
cubic SrTiO3 | 3.901 | 331 | 106 | 98 | 109.20 | 189.00 | This work, NNP | ||||
3.895 | 351 | 103 | 114 | 118.03 | 186.04 | This work, GGA-PBEsol | |||||
319.3 | 97.5 | 113 | GGA-PBE119 | ||||||||
290.7 | 93.9 | 110.9 | BLYP119 | ||||||||
3.895 | 352 | 105 | 116 | GGA-PBEsol28 | |||||||
317.2 | 102.5 | 122.35 | Exp.120 |
