Plastic deformation of minerals at high pressure; multiscale numerical modelling

M ultiscale m odelling and com putation is becom ing one of the m ost active research areas inm aterials science. T his evolution is driven by the rapid grow th in available com puting pow erand by the developm ent of m any innovative algorithm s and techniques. In m ineral physics, theissue of m antle rheology, controlled by the deform ation of high-pressure m ineral assem blages,can be addressed by this new approach. In contrast w ith therm odynam ic properties like theequation of state, w hich are fully determ ined at the atom ic length scale, m echanical propertiesare inherently m ultiscale: they depend on the interrelationship betw een processes operating atthe scale of the atom , the crystal, the rock and the w hole planet. M oreover, these different scalesare often strongly coupled to each other, w hich m akes the problem even m ore challenging. Fr om the atoms to the EarthO s mantleM echanical properties of real m aterials are controlled by crystal defects such as pointdefects, dislocations, stacking faults and grain boundaries. T aken individually, these defectscan be described at the fundam ental level through their atom ic and electronic structures,w hich can be found by solving the S chršdinger equation. F irst-principles calculations andm olecular dynam ics are used to address such problem s. A t the scale of a grain, them echanical properties are often the result of the collective behaviour of these defects inresponse to the loading conditions. N ew ly developed three-dim ensional dislocation dyna-EMU Notes in Mineralogy , V ol. 7 (2005), Chapter 16, 389Ð415

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