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Book Chapter

Plastic deformation of minerals at high pressure: Multiscale numerical modelling

By
Patrick Cordier
Patrick Cordier
Laboratoire de Structure et Propriétés de l’Etat Solide, UMR CNRS 8008, Université des Sciences et Technologies de Lille, 59655 Villeneuve d’Ascq Cedex, France
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Fabrice Barbe
Fabrice Barbe
Laboratoire de Mécanique de Rouen, EA 2838, INSA Rouen, BP8, 76800 Saint-Etienne du Rouvray, France
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Julien Durinck
Julien Durinck
Laboratoire de Structure et Propriétés de l’Etat Solide, UMR CNRS 8008, Université des Sciences et Technologies de Lille, 59655 Villeneuve d’Ascq Cedex, France
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Andrea Tommasi
Andrea Tommasi
Laboratoire de Tectonophysique, UMR CNRS 5568, Université Montpellier II, France
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Andrew M. Walker
Andrew M. Walker
Davy Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London, W1S 4BS, UK;Present address: Research School of Earth Sciences, The Australian National University Mills Road, Canberra, ACT 0200, Australia
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Published:
January 01, 2005

Abstract

Multiscale modelling and computation is becoming one of the most active research areas in materials science. This evolution is driven by the rapid growth in available computing power and by the development of many innovative algorithms and techniques. In mineral physics, the issue of mantle rheology, controlled by the deformation of high-pressure mineral assemblages, can be addressed by this new approach. In contrast with thermodynamic properties like the equation of state, which are fully determined at the atomic length scale, mechanical properties are inherently multiscale: they depend on the interrelationship between processes operating at the scale of the atom, the crystal, the rock and the whole planet. Moreover, these different scales are often strongly coupled to each other, which makes the problem even more challenging.

Mechanical properties of real materials are controlled by crystal defects such as point defects, dislocations, stacking faults and grain boundaries. Taken individually, these defects can be described at the fundamental level through their atomic and electronic structures, which can be found by solving the Schrödinger equation. First-principles calculations and molecular dynamics are used to address such problems. At the scale of a grain, the mechanical properties are often the result of the collective behaviour of these defects in response to the loading conditions. Newly developed three-dimensional dislocation dyna-EMU Notes in Mineralogy, Vol. 7 (2005), Chapter 16, 389–415 mics simulation techniques are aimed to take these interactions between defects into account to provide insights about single-crystal plasticity. Constitutive laws for single-crystal plasticity can be ultimately transferred to the scale of the polycrystal. Polycrystal plasticity models and finite-element methods based on continuum mechanics examine how an aggregate (with possibly several phases) will deform in response to an applied stress.

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Contents

European Mineralogical Union Notes in Mineralogy

Mineral behaviour at extreme conditions

Ronald Miletich
Ronald Miletich
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Mineralogical Society of Great Britain and Ireland
Volume
7
ISBN electronic:
9780903056465
Publication date:
January 01, 2005

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