AVS 61st International Symposium & Exhibition
    Accelerating Materials Discovery for Global Competitiveness Focus Topic Tuesday Sessions
       Session MG-TuA

Invited Paper MG-TuA7
Advances in Multiscale Mathematical Modeling of Materials: From Phase Diagrams to Interface Dynamics

Tuesday, November 11, 2014, 4:20 pm, Room 302

Session: Multi-scale Modeling in the Discovery of Advanced Materials
Presenter: Maria Emelianenko, George Mason University
Correspondent: Click to Email
This talk will survey recent developments in two areas critical for advancing materials design. First is the 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 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.