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Hydrogen Diffusion in Quartz: A Molecular Dynamics Investigation

Published online by Cambridge University Press:  10 February 2011

A. Bongiorno  and
L. Colombo
A. Bongiorno
Affiliation:
INFM and Dipartimento di Fisica, Università. di Milano, via Celoria 16, 20133 Milano (Italy)
L. Colombo
Affiliation:
INFM and Dipartimento di Fisica, Università. di Milano, via Celoria 16, 20133 Milano (Italy)
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Abstract

We present a molecular dynamics investigation on hydrogen diffusivity in crystalline quartz by computing the diffusion coefficient over a wide range of temperatures (700K < T < 1500K) and by characterizing the diffusion path and mechanism. Our main findings are: (i) hydrogen diffusion is anisotropically confined along the c-axis in α- and β-quartz; (ii) hydrogen diffuses through a jump-like mechanism; (iii) the temperature-dependent diffusivity follows an Arrhenius law with activation energy of 0.56 eV and 0.27 eV for α-and β-quartz, respectively.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 515
Copyright
Copyright © Materials Research Society 1996

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