The Center for Next Generation of Materials by Design is specifically designed to overcome four critical scientific gaps to make computational materials design a robust everyday tool that delivers new functional materials. These gaps are in the areas of multiple-property design, accuracy and relevance, metastability, and synthesizability.
Our strategy to achieve our center goals is implemented through five research thrusts, each with synergistic theory and experimental components. Principal investigators are indicated for each thrust.
Thrust 1—Design and Discovery integrates high-throughput computing and experiment into a rapid design methodology that recognizes the need for simultaneous searching over multiple properties.
- Vladan Stevanovic (Colorado School of Mines)
- Andriy Zakutayev (National Renewable Energy Laboratory)
Thrust 2—Foundational Tools Thrust will improve or develop the critical theoretical and experimental capabilities, including advanced theoretical methods for predicting atomic and electronic structure, novel in-situ characterization, and high-throughput synthesis and characterization techniques.
- Stephan Lany (National Renewable Energy Laboratory)
- Michael Toney (SLAC National Accelerator Laboratory)
Thrust 3—Incorporating Metastability focuses on developing a fundamental understanding of metastability required to rationally and successfully incorporate non-equilibrium materials systems into materials by design. We will investigate three classes of metastability that are specifically relevant to inorganic semiconductors for optoelectronic applications: 1) polymorphism, 2) defects, disorder, and interfaces, and 3) semiconductor alloys.
Thrust 4—Theory Guiding Synthesis aims to transform computational materials design by predicting the experimental conditions required to synthesize the new functional materials.
- Kristin Persson (University of California, Berkeley & Lawrence Berkeley National Laboratory)
- Daniel Nocera (Harvard University)
Thrust 5—Outreach and Dissemination aims to build the materials by design community and reach out to broader materials science groups.