Table 2. Change of thermodynamic properties in the FCC-SI to P21/c-SI transition.
ΔH | −0.23 eV mol−1 |
ΔV | −0.19 Bohr3 per mol |
PΔV | −0.28 eV mol−1 |
ΔU | +0.05 eV mol−1 |
The change of specific enthalpy (H), volume (V) and internal energy (U) across the transition at P=1.6 TPa and T=1,900 K. The enthalpy difference is mainly due to the PΔV term, which in turn is due to the higher density in P21/c-SI.