D33-Multiscale Modelling of Materials

No. Symposium Organiser Co-Organiser
D33 Multiscale Modelling of Materials Dierk Raabe,Max-Planck-Institut für Eisenforschung GmbH, Max-Planck Strasse 1, D-40237, Düsseldorf,Germany

d.raabe@mpie.de (d NULL.raabe null@null mpie NULL.de)

Materials surround us — from raw materials such as ores, to protein-based biomaterials in our bodies, and functional materials that power electronic devices. Science and engineering demands the utmost of materials, and increasingly their structures and properties are being quantitatively predicted quickly and efficiently using computational materials science approaches. Modelling materials-related processes is not simple, as the underlying phenomena span an enormous range of lengths and timescales. For example, although metal corrosion is initiated by electron movements that occur within trillionths of a second, it takes minutes for the first surface rust layers to form and it may be years or centuries for the destructive effects to become significant. The levels of information in computational materials science can be grouped into four regimes. First, at the quantum scale, theoretical calculations describe how electrons behave in atoms, exposing the nature of chemical bonding from which material properties derive; such computations are limited to several hundred stationary atoms. Second, at the atomistic level, molecular-dynamic calculations simulate movements of millions of atoms and molecules according to known electromagnetic principles; dynamics can be simulated only for brief periods (billionths of a second). Third, at the mesoscopic scale, computations often replace thousands of atoms with coarse-grained pseudo-particles and average properties, such as mass density, charge, defect density, allowing physical simulations to proceed for longer (from nanoseconds to microseconds). Fourth, at the macroscopic scale, millions of particles are treated as a continuous distribution, and physical properties are solved using classical thermodynamic and kinetic equations. This allows researchers to simulate processes, such as flow through a pipeline or the efficiency of a turbine, under realistic time schemes. Connecting these levels is vital for developing multi-scale models that describe and even predict essential materials behaviour. This symposium calls for papers in this field, placing particular interest in combinations between quantum- and atomic-scale methods on the one hand and mesoscopic or macroscopic methods on the other.