Mutiscale materials modeling: new takes on old problems

Maria Emelianenko
George Mason University

This talk will survey recent developments in two areas critical for advancing materials design,
where defects play an essential role. First is mesoscale kinetic modeling of polycrystalline materials,
focused on the task of understanding how statistical distributions develop
in the process of coarsening of materials microstructure and how these
distributions in turn relate to materials properties. The challenges here include the design of
reliable benchmarks for curvature-driven growth, vertex and Monte Carlo grain growth simulation codes,
as well as the development of coarse-grained kinetic theories capable of capturing realistic materials
behavior. These and other questions will be discussed in the context of nonlocal evolution theory and particle gas dynamics, and sometimes
unexpected connections with other fields of science will be revealed. The other part of the talk
will be concerned with phase diagram calculation methods, where robust and accurate numerical optimization
methods are required to prevent costly mistakes. A universal Gibbs energy minimization formulation will
be discussed that allows to link traditional Calphad codes and databases to state-of-the-art optimization
engines, paving the road to a more intelligent automated phase data exploration.

Back to Workshop III: Mesoscale and Continuum Scale Modeling of Materials Defects