The thermodynamic stability of hexagonal and cubic ices are examined by evaluating the free energies of those two phases over a wide range of temperature. One hundred proton-disordered configurations are generated for each form of ice, and a lattice dynamics calculation is applied. It is shown that the free energy of hexagonal ice is about 100 J mol-1 lower than that of cubic ice, and therefore more stable in the calculated temperature range (53-273 K). This is in agreement with experiment.
|Number of pages||6|
|Journal||Chemical Physics Letters|
|Publication status||Published - Sept 13 1996|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry