Table 2 Properties of bulk Pt, compared with experimental measurements and calculations using DFT, the SGP model, and the ReaxFF model45: the lattice constant a (Å); the bulk modulus B (GPa); and the elastic constants C11, C12, and C44 (GPa)
Property | Experiment | DFT | SGP | ReaxFF |
|---|---|---|---|---|
a | 3.923 | 3.968 | 3.970 (0.1) | 3.947 (0.6) |
B | 280.1 | 248.0 | 258.2 (4.1) | 240.4 (−3.1) |
C11 | 348.7 | 314.5 | 323.2 (2.8) | 332.0 (5.6) |
C12 | 245.8 | 214.8 | 225.7 (5.1) | 194.6 (−9.4) |
C44 | 73.4 | 64.9 | 68.9 (6.2) | 194.6 (199.8) |