CCMD Expertise

CCMD project cluster detailing projects in prediction and modeling of fundamental properties, processing-structure simulation, structure-processing simulation, and property-performance modeling

The key challenge to advancing materials design is the extension of design and modeling methods to consider the hierarchy of material length (and time) scales, thereby addressing the CCMD vision of simulation based concurrent design of materials, sub-assemblies, components and systems. The CCMD projects are centered to enable the incorporation of appropriate descriptors or attributes of microstructure as additional design degrees of freedom (e.g., multicomponent composition, multiple phases, grain size and orientation distribution, spatial distribution of phases) in the component level design process, so as to achieve Pareto-optimal performance of each part by designing different microstructures for each, or by grading the microstructure within parts. Based on the existing expertise in the CCMD, the CCMD projects are framed in the following foundational areas in multi-component, multi-phase materials systems:

Prediction and modeling of fundamental properties of individual phases and interfaces

  • Expertise: first-principles calculations based on density functional theory and computational modeling based on CALPHAD method (Penn State)

Simulation of processing-microstructure relationships

  • Expertise: continuum phase-field simulations based on time dependent Ginsberg-Landau and Cahn-Hilliard formalisms (Penn State)

Simulation of structure-property relationships

  • Expertise: molecular dynamics, discrete dislocation dynamics, continuum finite element models of multiple phases based on crystal plasticity (Georgia Tech)

Modeling of performance

  • Expertise: continuum models for large scale polycrystals based on discrete and smeared grain representations up to component level (Georgia Tech).