Anton-Schmidt equation of state
The Anton-Schmidt equation is an empirical equation of state for crystalline solids, e.g. for pure metals or intermetallic compounds.
Quantum mechanical investigations of intermetallic compounds show that the dependency of the pressure under isotropic deformation can be described empirically by
Integration of leads to equation of the state for the total energy. The energy required to compress a solid to volume is
which gives
The fitting parameters and are related to material properties, where
However, the fitting parameter does not reproduce the total energy of the free atoms.
The total energy equation is used to determine elastic and thermal material constants in quantum chemical simulation packages.
