Table 1 DFT-calculated elastic stiffness tensor values and derived moduli (all values in GPa).
From: Regulating photosalient behavior in dynamic metal-organic crystals
Elastic stiffness constant (GPa) | 1 | i1 | 1′ | p1 | 2 | 2′ |
|---|---|---|---|---|---|---|
c11 | 17.6 | 15.7 | 15.6 | 15.8 | 14.6 | 13.9 |
c22 | 23.2 | 23.3 | 20.7 | 12.7 | 17.4 | 14.8 |
c33 | 16.8 | 17.4 | 18.9 | 21.4 | 18.8 | 11.1 |
c44 | 2.8 | 2.1 | 4.7 | 4.9 | 7.5 | 7.5 |
c55 | 7.8 | 7.2 | 1.3 | 1.8 | 2.9 | 2.3 |
c66 | 0.7 | 2.0 | 4.6 | 3.8 | 0.5 | 0.9 |
Young’s Modulus | 9.0 ± 2.7 | 10.0 ± 1.7 | 8.1 ± 1.8 | 11.2 ± 0.4 | 9.0 ± 3.0 | 10.1 ± 0.9 |
Bulk Modulus | 11.1 ± 0.1 | 10.7 ± 0.2 | 12.0 ± 0.7 | 9.0 ± 0.7 | 10.6 ± 0.4 | 5.7 ± 3.7 |
Shear Modulus | 3.3 ± 1.1 | 3.7 ± 0.7 | 2.9 ± 0.7 | 3.2 ± 0.3 | 2.8 ± 1.2 | 2.1 ± 1.4 |
