Project Grant 2540769

The National Science Foundation Division of Materials Research awarded the University of Illinois $344,494 on September 1, 2026, under the Mathematical and Physical Sciences program (CFDA 47.049) to develop first-principles thermodynamic models for defect phase diagrams in solid materials. The award is a five-year project grant with performance through August 31, 2031, conducted at the University of Illinois at Chicago in Chicago, Illinois.

The research advances theoretical and computational capability to predict and control atomic-scale defects in crystal structures. Defect engineering—the deliberate manipulation of atomic-scale imperfections to tune material properties—is foundational to microprocessors, memory devices, light-emitting diodes, solar cells, sensors, and energy materials. Current capability to anticipate which defects form, in what concentration, and how they respond to temperature, chemical environment, and composition remains a major challenge. The project creates a framework to forecast defect populations under varying conditions, enabling accelerated design of materials with targeted properties across semiconductors, insulators, and complex oxides. The research supports application domains including electronics, energy conversion, and sensing technologies.