title: Phase diagram of silica from computer simulation.
abstract: We evaluate the phase diagram of the "BKS" potential [Phys. Rev. Lett. 64, 1955 (1990)]], a model of silica widely used in molecular dynamics (MD) simulations. We conduct MD simulations of the liquid, and three crystals ( beta -quartz, coesite, and stishovite) over wide ranges of temperature and density, and evaluate the total Gibbs free energy of each phase. The phase boundaries are determined by the intersection of these free energy surfaces. Not unexpectedly for a classical pair potential, our results reveal quantitative discrepancies between the locations of the BKS and real silica phase boundaries. At the same time, we find that the topology of the real phase diagram is reproduced, confirming that the BKS model provides a satisfactory qualitative description of a silicalike material. We also compare the phase boundaries with the locations of liquid-state thermodynamic anomalies identified in previous studies of the BKS model.
authors.affiliation: Dipartimento di Fisica and Istituto Nazionale per la Fisica della Materia, Università di Roma La Sapienza, Piazzale Aldo Moro 2, I-00185, Roma, Italy.
authors.forename: Ivan
authors.initials: I
authors.lastname: Saika-Voivod
authors.forename: Francesco
authors.initials: F
authors.lastname: Sciortino
authors.forename: Tor
authors.initials: T
authors.lastname: Grande
authors.forename: Peter H
authors.initials: PH
authors.lastname: Poole