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Molecular Water in Silica

Published online by Cambridge University Press:  16 February 2011

Peter J. Fairbrother ,
Malcolm I. Heggie ,
Philip Tole ,
Bob Jones  and
Sven Oberg
Peter J. Fairbrother
Affiliation:
Physics Department, Exeter University, EX4 4QL, UK.
Malcolm I. Heggie
Affiliation:
Physics Department, Exeter University, EX4 4QL, UK.
Philip Tole
Affiliation:
Physics Department, Exeter University, EX4 4QL, UK.
Bob Jones
Affiliation:
Physics Department, Exeter University, EX4 4QL, UK.
Sven Oberg
Affiliation:
Physics Department, Luleh University, Sweden.
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Abstract

Both silica (SiO2 ) and water are ubiquitous in our environment and our technologies. They come together in two important processes: the oxidation of silicon by steam, which is a process step in integrated circuit fabrication, and the hydrolytic weakening of quartz, which helps us understand plate tectonics. In the former process water molecules must diffuse through an amorphous silica layer and in the latter they must diffuse through quartz to reach dislocations and bubbles to promote plasticity.

We have taken a molecular fragment of SiO2 based on an a quartz c channel, with a hydrogenated external surface and with an internal water molecule. Ab initio, local density, total energy calculations, relaxing the water molecule and the atoms lining the channel, have been applied to discover the insertion energy of water in quartz. In addition, this quantity has been examined in a c axis dislocation core, in order to evaluate the ease of pipe diffusion in the case of hydrolytic weakening and to better simulate amorphous SiO2 in the case of silicon oxidation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 271
Copyright
Copyright © Materials Research Society 1990

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References

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