GRAIN BOUNDARY STRUCTURE-PROPERTY PREDICTIONS
We use atomistic modeling methods, such as Molecular Dynamics and Statics, to study the structure and properties of metallic grain boundaries – including non equilibrium interfaces, solute segregation effects, dislocation nucleation, migration, and sliding. New methods for advanced characterization have uncovered higher-order predictive capabilities using machine learning.
DISCOVERY AND DESIGN OF NANOSTRUCTURED MATERIALS
Computational methods are used to explore the fundamental role of nanostructure and atomistic topology on the properties of nanostructured materials. Our studies have included exploring the mechanical properties of metallic nanowires, nanocrystalline alloys, amorphous-crystalline nanolaminates, and nanoporous metals. We have uncovered the role of various interfaces in these topologies to accommodate strain and govern the deformation mechanisms responsible for enhanced properties.
MODELING MULTI-FUNCTIONALITY IN EMERGING MATERIALS
Leveraging both atomistic modeling and density functional theory, we are studying the structure and functional properties of a range of emerging materials. From the structure-property relationships of nanoporous metals for actuation, sensing, and electrochemical technologies to emerging 2D materials (i.e., MXenes) for energy storage.
MICROSTRUCTURAL DAMAGE INITIATION AND STRUCTURAL HEALTH
Integrating atomistic models/laws for interfacial-driven damage initiation, we are building a microstructural model to predict structural health in light-weight alloys. Interfacial studies integrated with machine learning algorithms uncover the structural and mechanistic origins to decohesion that are directly used as input to guide microstructural design strategies.
DEFORMATION MECHANISMS IN MATERIALS
We employ a suite of modeling and experimental tools to uncover a range of fundamental deformation mechanisms. Focus is on the role of these mechanisms in accommodating strain and potentially governing the functional properties. Recent work has aimed to elucidate the ubiquitous behavior of ripplocations in layered solids, and on the competition of grain boundaries and dislocations in nanocrystalline alloys.