I. Multiscale and coarse-grained models of surfaces and interfaces

Keynote speakers:

Grain boundaries, hetero-phase interfaces, and surfaces are ubiquitous in materials, often dictating material behavior. However, their structure, the arrangement into nano and microstructures, and their interactions with solute atoms and defects from within the crystal interiors are complex and present formidable challenges to materials modeling. The dynamical/kinetic behavior of interfaces further adds to this complexity. Interface structure and dynamics have features on the near-atomic, interfacial defect, and up to the microstructure scale, making spatial multiscale approaches essential. This diversity of length-scale implies a diversity of essential time scales. Moreover, interfaces exhibit peculiar thermodynamic and segregation properties, eventually influencing phase stability in polycrystals. Significant advances have been recently made in theoretical approaches involving novel modeling concepts and numerical simulation frameworks to study interfaces comprehensively. Moreover, novel design concepts have been introduced for tailoring material properties that exploit the peculiar arrangement of interfaces/surfaces as well as the engineering of extended defects. This symposium will focus on recent advances in the coarse-grained and multiscale modeling of these systems using various simulation techniques, including density functional theory, classical or quasi-continuum atomistics, phase field methods, thermodynamic modeling, continuum mechanics, and their application. Particular attention will also be devoted to scale-bridging and mesoscale methods. Contributions focusing on their application to interface-related structure-property relations are encouraged. Though not the focus of the symposium, experimental work is welcome, especially when it is relevant to the validation or novel development of multiscale computational models.

The research areas of interest to this symposium include:

• Modeling of grain boundaries, heterophases interfaces, surfaces
• Interaction point / line defects with interfaces and surfaces
• Segregation and co-segregation phenomena and related phase behavior of boundaries
• Multiscale paradigms closing the gap between atomistic and geometric modeling of boundaries
• Phase field and level set models at the mesoscale (e.g. phase field microstructure) and atomistic scale (e.g. phase field crystal)
• Spatially and temporally coarse-grained atomistic methods
• Pattern formation and dynamics involving interfaces
• Interface-related structure-property relations
• Open problems in interface / surface morphology and dynamics

Symposium organizers: