About the Center for Next Generation of Materials by Design

The Center for Next Generation of Materials by Design (CNGMD) is an Energy Frontier Research Center (EFRC) of the U.S. Department of Energy Office of Science. The CNGMD's mission is to dramatically transform the discovery of functional energy materials through multiple-property searching, incorporation of metastable materials into predictive design, and development of theory to guide materials synthesis.

The CNGMD will couple first-principles theory with state-of-the-art synthesis and characterization to understand and predict structure, properties, and phenomena at the molecular, nano, and meso scales. Further, the center is specifically designed to overcome four critical scientific "gaps"multiple-property design, accuracy and relevance, metastability, and synthesizability—to make computational materials design a robust tool delivering new functional materials. Our initial materials focus is semiconductors for solar energy conversion, solid-state lighting, and related technologies.

Plot of enthalpy versus AX compounds. Convex-downward curve labeled as 'convex hull' has several dots along it, labeled as 'polymorphs,' 'semiconductor alloys,' and 'defects' from left to right. Dashed line connecting endpoints of the convex curve contains one dot near the midpoint labeled as 'thermodynamically metastable.' All dots have several short lines stacked vertically above them indicating other higher energy levels.

CNGMD researchers are studying four types of metastability above the convex hull of ground-state structures.

The Center for Next Generation of Materials by Design consists of scientists from seven institutions: the National Renewable Energy Laboratory (NREL), the Colorado School of Mines, Harvard University, Lawrence Berkeley National Laboratory, Massachusetts Institute of Technology, Oregon State University, and SLAC National Accelerator Laboratory. Dr. William Tumas (NREL) is the Center Director.

The CNGMD's five research thrusts are:

  • Thrust 1 – Design and Discovery integrates high-throughput theory, data mining, and experiment to develop a rapid search and design methodology for new functional materials.
  • Thrust 2 – Foundational Tools will develop new tools, both theoretical and experimental, to accelerate discovery.
  • Thrust 3 – Incorporating Metastability focuses on developing a fundamental understanding of metastability required to incorporate non-equilibrium materials into materials by design, including three classes of metastability specifically relevant to inorganic semiconductors for optoelectronic applications: polymorphism; defects, disorder, and interfaces; and semiconductor alloys.
  • Thrust 4 – Theory Guiding Synthesis will predict synthesis conditions by coupling theory and in-situ characterization.
  • Thrust 5 – Outreach and Dissemination aims to build and assist the materials by design community while also reaching out to the broader materials science community.