Nature of the bonded-to-atomic transition in liquid silica to TPa pressures

Abstract

First-principles calculations and analysis of the thermodynamic, structural, and electronic properties of liquid SiO2 characterize the bonded-to-atomic transition at 0.1–1.6 TPa and 104–105 K (1–9 eV), the high-energy-density regime relevant to understanding planetary interiors. We find strong ionic bonds that become short-lived due to high kinetics during the transition, with sensitivity of the transition temperature to pressure, and our calculated Hugoniots agree with past experimental data. These results reconcile previous experimental and theoretical findings by clarifying the nature of the bond dissociation process in early Earth and “rocky” (oxide) constituents of large planets.