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Molecular dynamics modeling of stishovite

Luo, Sheng-Nian and Çağin, Tahir and Strachan, Alejandro and Goddard, William A., III and Ahrens, Thomas J. (2002) Molecular dynamics modeling of stishovite. Earth and Planetary Science Letters, 202 (1). pp. 147-157. ISSN 0012-821X. doi:10.1016/S0012-821X(02)00749-5.

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A Morse-stretch potential charge equilibrium force field for silica system has been employed to simulate the thermodynamics of stishovite with the molecular dynamics (MD) method. The equation of state, thermal expansivity and melting curve of stishovite have been obtained. This simple force field yielded results in accordance with the static and dynamic experiments. The stishovite melting simulation appears to validate the interpretation of superheating of the solid along the Hugoniot in the shock melting experiments. MD simulations show that the thermal expansivity of stishovite at lowermost mantle conditions is a weak function of temperature. The phase diagram of silica up to the mega bar regime is proposed based on the experimental and theoretical studies. The related physical and geophysical implications are addressed.

Item Type:Article
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URLURL TypeDescription DOIArticle
Çağin, Tahir0000-0002-3665-0932
Strachan, Alejandro0000-0002-4174-9750
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2002 Elsevier Science B.V. Received 30 January 2002; received in revised form 24 April 2002; accepted 1 June 2002. S.-N.L. has been supported by NSF grants (T.J.A.). The computational facility is supplied by MSC, Beckman Institute, Caltech (W.A.G.). The constructive comments by P. Asimow and two anonymous reviewers helped to improve the manuscript. Contribution No. 8858, Division of Geological and Planetary Sciences, California Institute of Technology.
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Subject Keywords:thermodynamic properties ; equations of state; stishovite; silica; melting
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Caltech Division of Geological and Planetary Sciences8858
Issue or Number:1
Record Number:CaltechAUTHORS:20141022-080304073
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Official Citation:Sheng-Nian Luo, Tahir Çaǧin, Alejandro Strachan, William A. Goddard III, Thomas J. Ahrens, Molecular dynamics modeling of stishovite, Earth and Planetary Science Letters, Volume 202, Issue 1, 30 August 2002, Pages 147-157, ISSN 0012-821X, (
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:50657
Deposited By: Tony Diaz
Deposited On:22 Oct 2014 16:43
Last Modified:10 Nov 2021 18:58

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