A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses.
A new empirical pairwise potential model for ionic and semi-ionic oxides has been developed. Its transferability and reliability have been demonstrated by testing the potentials toward the prediction of structural and mechanical properties of a wide range of silicates of technological and geological importance. The partial ionic charge model with a Morse function is used, and it allows the modeling of the quenching of melts, silicate glasses, and inorganic crystals at high-pressure and high-temperature conditions. The results obtained by molecular dynamics and free energy calculations are discussed in relation to the prediction of structural and mechanical properties of a series of soda lime silicate glasses.
Pedone
Alfonso
A
Department of Chemistry and SCS Center, University of Modena and Reggio Emilia, Via G. Campi 183, 41100 Modena, Italy.
Malavasi
Gianluca
G
Menziani
M Cristina
MC
Cormack
Alastair N
AN
Segre
Ulderico
U