Simulated silica.
We review how molecular dynamics computer simulations are providing a comprehensive picture of the behaviour of silica, as modelled by the van Beest-Kramer-van Santen (BKS) potential. We have recently evaluated a number of key properties of this model system: the phase diagram, including melting lines of three crystal phases; the equation of state and free energy of the liquid phase; the dynamical equation of state; the average energy of inherent structures, and configurational entropy, associated with the potential energy landscape of the liquid; and a characterization of the local coordination environments in the supercooled liquid. The results reveal the interplay among a number of phenomena, in particular, the relationship between the energy landscape and the fragile-to-strong crossover of the liquid dynamics; and the relation of both of these to the possibility of a liquid-liquid phase transition in the supercooled liquid.
Saika-Voivod
Ivan
I
Dipartimento di Fisica and Istituto Nazionale per la Fisica della Materia, Università di Roma La Sapienza, Piazzale Aldo Moro 2, 00185 Roma, Italy.
Sciortino
Francesco
F
Grande
Tor
T
Poole
Peter H
PH
D003198:Computer Simulation; D003461:Crystallography / Q000379:methods; D004735:Energy Transfer; D046911:Macromolecular Substances / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D044367:Phase Transition; D012822:Silicon Dioxide / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry; D013696:Temperature
D046911:Macromolecular Substances; D012996:Solutions; D012822:Silicon Dioxide