Publication

Oxygen diffusion through the disordered oxide network during silicon oxidation

Alfredo Pasquarello
2002
Journal Articles

Abstract

An atomic-scale description is provided for the long-range oxygen migration through the disordered SiO2 oxide during silicon oxidation. First-principles calculations, classical molecular dynamics, and Monte Carlo simulations are used in sequence to span the relevant length and time scales. The O-2 molecule is firmly identified as the transported oxygen species and is found to percolate through interstices without exchanging oxygen atoms with the network. The interstitial network for O-2 diffusion is statistically described in terms of its potential energy landscape and connectivity. The associated activation energy is found in agreement with experimental values.

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https://infoscience.epfl.ch/entities/publication/65b7abb9-4ce5-4b4f-b911-6b01d190b5a0

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Alfredo Pasquarello
2002
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/65b7abb9-4ce5-4b4f-b911-6b01d190b5a0

About this result

Related concepts (32)

Diffusion

Diffusion is the net movement of anything (for example, atoms, ions, molecules, energy) generally from a region of higher concentration to a region of lower concentration. Diffusion is driven by a gradient in Gibbs free energy or chemical potential. It is possible to diffuse "uphill" from a region of lower concentration to a region of higher concentration, like in spinodal decomposition. Diffusion is a stochastic process due to the inherent randomness of the diffusing entity and can be used to model many real-life stochastic scenarios.

Oxygen

Oxygen is the chemical element with the symbol O and atomic number 8. It is a member of the chalcogen group in the periodic table, a highly reactive nonmetal, and an oxidizing agent that readily forms oxides with most elements as well as with other compounds. Oxygen is Earth's most abundant element, and after hydrogen and helium, it is the third-most abundant element in the universe. At standard temperature and pressure, two atoms of the element bind to form dioxygen, a colorless and odorless diatomic gas with the formula O2.

Molecule

A molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and molecule is often used when referring to polyatomic ions. A molecule may be homonuclear, that is, it consists of atoms of one chemical element, e.g. two atoms in the oxygen molecule (O2); or it may be heteronuclear, a chemical compound composed of more than one element, e.

Related publications (32)

Oxygen diffusion through the disordered oxide network during silicon oxidation

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