Argonne National Laboratory

Materials for Energy

Top: Finite element modeling of flexional modes in ZnO. Bottom Left:  Brownmillerite crystal structure, a prototype oxide material for solid oxide fuel cells and oxygen transport membranes. Bottom Right: cobalt-carbon heterointerfaces modeled using empirical force fields.

Top: Finite element modeling of flexional modes in ZnO. Bottom Left: Brownmillerite crystal structure, a prototype oxide material for solid oxide fuel cells and oxygen transport membranes. Bottom Right: cobalt-carbon heterointerfaces modeled using empirical force fields.

Materials for Energy (MFE) is MSD’s fundamental science contribution to the laboratory-wide Molecules and Materials to Manufacturing strategy, which aspires to advance materials breakthroughs with an eye toward novel functionality. The MFE objective is to accelerate the design, discovery and creation of new materials and to develop fundamental understanding of their properties to create a pathway for future energy technologies.

Currently, research activities in MFE revolve around three mutually connected axes: materials and molecular design and discovery, computational chemistry and materials, and imaging, which itself is part of the laboratory Integrated Imaging Institute (I3). Impact areas are broad, as MFE embraces collaborative efforts reaching from MSD to across the lab; examples of such lab-wide activities include: tomographic imaging of battery cathode particles, development of spectroscopic fingerprinting codes, and exploration of heat absorption and emission in nanostructures.

Researchers in this theme build and coordinate teams that bring theory and modeling together with in situ probes of synthetic pathways and function to create wholly new materials or to understand behavior of materials tailored to desired properties or function.

Within the rubric of synthesis science, emphasis lies on understanding pathways of growth modeled theoretically and measured experimentally. Some current focus areas include: growth of oxide films by in situ molecular beam epitaxy based at the APS, panoramic flux growth of new materials under X-ray in situ monitoring, exploration of GaN crystal film synthesis, and high pressure floating-zone correlated-electron oxide crystal growth.

The objective of the computational materials science activity is to develop novel computational methods, algorithms, and codes for accelerated discovery of materials structures and functionalities. This includes leveraging Argonne’s expertise in high-performance computing for large-scale simulations and for data-driven science as it pertains to model discovery, verification, and validation.

For imaging science, the goal is to stimulate an integrated approach to experimental and computational imaging, spectroscopy and diffraction, enabling exploration of materials behavior over unprecedented length and timescales. The emphasis lies in developing new instrumentation and software that allow for multimodal imaging of materials processes across platforms with seamless integration of complex datasets. Additional emphasis lies in integrating these data with simulation results to close the loop between design, synthesis and behavior.

Teams in MFE leverage widespread connections to university programs across the globe. Particular value lies with our relationship to University of Chicago programs through its Institute for Molecular Engineering (IME), which offers both theoretical and experimental connections to soft matter, quantum information, and biological science, as well as partnership with the Midwest Center for Computational Materials (MICCoM).