Publication

Proton diffusion mechanism in amorphous SiO2

Alfredo Pasquarello
2006
Journal Articles

Abstract

We study proton diffusion in amorphous SiO2 from the atomic scale to the long-range percolative regime. Ab initio molecular dynamics suggest that the dominant atomic process consists in cross-ring interoxygen hopping assisted by network vibrations. A statistical analysis accounting for the disorder in amorphous SiO2 yields relations between transition energies and interoxygen distances for both cross-ring and nearest-neighbor hopping. The percolative regime is then addressed through large-size model systems reproducing these relations. Cross-ring hopping is confirmed as the dominant diffusion mechanism and supported by a good agreement with experiment for the activation energy.

Official source

https://infoscience.epfl.ch/entities/publication/5e9eba2b-fa9c-4a9e-85a1-d6972e8c6388

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Alfredo Pasquarello
2006
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/5e9eba2b-fa9c-4a9e-85a1-d6972e8c6388

About this result

Related concepts (28)

Glass transition

The glass–liquid transition, or glass transition, is the gradual and reversible transition in amorphous materials (or in amorphous regions within semicrystalline materials) from a hard and relatively brittle "glassy" state into a viscous or rubbery state as the temperature is increased. An amorphous solid that exhibits a glass transition is called a glass. The reverse transition, achieved by supercooling a viscous liquid into the glass state, is called vitrification.

Phase transition

In chemistry, thermodynamics, and other related fields, a phase transition (or phase change) is the physical process of transition between one state of a medium and another. Commonly the term is used to refer to changes among the basic states of matter: solid, liquid, and gas, and in rare cases, plasma. A phase of a thermodynamic system and the states of matter have uniform physical properties. During a phase transition of a given medium, certain properties of the medium change as a result of the change of external conditions, such as temperature or pressure.

Amorphous solid

In condensed matter physics and materials science, an amorphous solid (or non-crystalline solid) is a solid that lacks the long-range order that is characteristic of a crystal. The terms "glass" and "glassy solid" are sometimes used synonymously with amorphous solid; however, these terms refer specifically to amorphous materials that undergo a glass transition. Examples of amorphous solids include glasses, metallic glasses, and certain types of plastics and polymers. The term comes from the Greek a ("without"), and morphé ("shape, form").