Modelling the impact of configurational entropy on the stability of amorphous SiO2

Configurational entropy has been computed to assess its impact on stabilizing the amorphous structure of SiO2. Using a range of atomic scale modelling methods, the structure of crystalline and amorphous SiO2 has been assessed and the configurational entropy associated with the structures observed at varying temperatures has allowed computation of the associated Shannon entropy. Combined with the enthalpy terms generated from density functional theory, a robust method for assessing the stability of crystalline and amorphous structures has been presented that can be used in future work assessing the role of dopants, glass forming additions and ra-diation damage. Future work will include the vibrational entropy term, to capture the full entropic contribution to amorphisation.