A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses

Alfonso Pedone; Gianluca Malavasi; M Cristina Menziani; Alastair N Cormack; Ulderico Segre

doi:10.1021/jp0611018

A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses

J Phys Chem B. 2006 Jun 22;110(24):11780-95. doi: 10.1021/jp0611018.

Authors

Alfonso Pedone¹, Gianluca Malavasi, M Cristina Menziani, Alastair N Cormack, Ulderico Segre

Affiliation

¹ Department of Chemistry and SCS Center, University of Modena and Reggio Emilia, Via G. Campi 183, 41100 Modena, Italy.

PMID: 16800478
DOI: 10.1021/jp0611018

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.