Table 4 DFT calculated elastic constants and elastic moduli of Rh at 0 GPa. Experimental values of the elastic constants at 0 GPa from references38,39 have been added for comparison.
From: Thermal equation of state of rhodium characterized by XRD in a resistively heated diamond anvil cell
Elastic moduli (GPa) | This work | Elastic constants (GPa) | |||||
|---|---|---|---|---|---|---|---|
Bulk modulus | \(B=\frac{C_{11}+2C_{12}}{3}\) | 293.7 | This work DFT | Exp.38 | Exp.39 | Exp.33 | |
Shear modulus | \(G=\frac{1}{2}\left( \frac{C_{11}+2C_{12}+3C_{44}}{5}+\frac{5C_{44}(C_{11}-C_{12})}{4C_{44}+3(C_{11}-C_{12})}\right)\) | 172.3 | \(C_{11}\) | 466.894 | 422.1 | 416.5 | 418.9(25) |
Poisson’s ratio | \(\nu = \frac{3B-2G}{3(3B+G)}\) | 0.169 | \(C_{12}\) | 207.13 | 191.9 | 197.5 | 188.6(12) |
Young modulus | \(E=\frac{9BG}{3B+G}\) | 432.4 | \(C_{44}\) | 208.217 | 194 | 184 | 195.1(5) |
