First-Principles Study of Enhancement of Transport Properties of Silica Melt by Water

Bijaya B. Karki and Lars Stixrude
Phys. Rev. Lett. 104, 215901 – Published 25 May 2010
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Abstract

First-principles molecular dynamics simulations show that water (8.25 wt%) dramatically affects the transport properties of SiO2 liquid increasing the diffusivity and decreasing the viscosity by an order of magnitude. At 3000 K, the diffusivity of Si, O, and H, and the viscosity vary anomalously with pressure. Highly mobile protons make the hydrous liquid a potential superionic conductor. The predicted dynamical changes are associated with structural depolymerization and water speciation, which changes from being dominated by hydroxyls at low pressure to extended structures at high pressure.

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  • Received 4 January 2010

DOI:https://doi.org/10.1103/PhysRevLett.104.215901

©2010 American Physical Society

Authors & Affiliations

Bijaya B. Karki1 and Lars Stixrude2

  • 1Department of Computer Science, Department of Geology and Geophysics, Louisiana State University, Baton Rouge, Louisiana 70803, USA
  • 2Department of Earth Sciences, University College London, London WC1E 6BT, United Kingdom

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Issue

Vol. 104, Iss. 21 — 28 May 2010

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