title: A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses.
abstract: 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.
authors.affiliation: Department of Chemistry and SCS Center, University of Modena and Reggio Emilia, Via G. Campi 183, 41100 Modena, Italy.
authors.forename: Alfonso
authors.initials: A
authors.lastname: Pedone
authors.forename: Gianluca
authors.initials: G
authors.lastname: Malavasi
authors.forename: M Cristina
authors.initials: MC
authors.lastname: Menziani
authors.forename: Alastair N
authors.initials: AN
authors.lastname: Cormack
authors.forename: Ulderico
authors.initials: U
authors.lastname: Segre