Publication

Pressure-induced structural changes in liquid SiO2 from ab initio simulations

Alfredo Pasquarello
2002
Journal Articles

Abstract

First-principles molecular dynamics simulations at constant pressure have been used to investigate the mechanisms of compression of liquid SiO2. Liquid SiO2 is found to become denser than quartz at a pressure of about 6 GPa, in agreement with extrapolations of lower pressure experimental data. The high compressibility of the liquid is traced to medium-range changes in the topology of the atomic network. These changes consist in an increase of network connectivity caused by the pressure-induced appearance of coordination defects.

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https://infoscience.epfl.ch/entities/publication/4478d2e8-5ae2-4776-b7ba-ece1544e1702

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Alfredo Pasquarello
2002
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/4478d2e8-5ae2-4776-b7ba-ece1544e1702

About this result

Related concepts (17)

Vapor pressure

Vapour pressure or equilibrium vapor pressure is the pressure exerted by a vapor in thermodynamic equilibrium with its condensed phases (solid or liquid) at a given temperature in a closed system. The equilibrium vapor pressure is an indication of a liquid's thermodynamic tendency to evaporate. It relates to the balance of particles escaping from the liquid (or solid) in equilibrium with those in a coexisting vapor phase. A substance with a high vapor pressure at normal temperatures is often referred to as volatile.

Pressure

Pressure (symbol: p or P) is the force applied perpendicular to the surface of an object per unit area over which that force is distributed. Gauge pressure (also spelled gage pressure) is the pressure relative to the ambient pressure. Various units are used to express pressure. Some of these derive from a unit of force divided by a unit of area; the SI unit of pressure, the pascal (Pa), for example, is one newton per square metre (N/m2); similarly, the pound-force per square inch (psi, symbol lbf/in2) is the traditional unit of pressure in the imperial and US customary systems.

Compressibility

In thermodynamics and fluid mechanics, the compressibility (also known as the coefficient of compressibility or, if the temperature is held constant, the isothermal compressibility) is a measure of the instantaneous relative volume change of a fluid or solid as a response to a pressure (or mean stress) change. In its simple form, the compressibility (denoted β in some fields) may be expressed as where V is volume and p is pressure.

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Pressure-induced structural changes in liquid SiO2 from ab initio simulations

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