Research Statement

The Ertekin Research Group's focus is on using computation, modeling, and simulation to understand and gain insight into fundamental problems at the intersection of materials science, mechanics, and condensed matter physics. We use modeling and simulation to develop predictive relationships between structure and function, thereby enabling materials discovery, design, and optimization using methods such as high-throughput computation, materials informatics, and inverse design. We are especially interested in materials for energy storage and conversion, thermal properties, transport in the solid state, and designed low-dimensional/nanostructures. Further insight into our computational results is obtained through regular collaborations with experimental groups through sustained, closed-loop feedback and interaction. Our current interests are in battery materials, thermoelectrics, solid oxide fuel and electrolysis cells, and wide band gap semiconductors for power electronics.

As the complexity of functional materials continues to grow to include disordered materials, alloys, and nanostructures, demands on computational predictive capability become more stringent. We are interested in quantifying the predictive capability of modeling methods and approaches, and we also focus on furthering computational modeling and simulation capabilities through improved methods and algorithms rooted in quantum mechanics, probabilistic modeling include machine learning/artificial intelligence, and group theoretic methods applied to materials.

Research Areas

• Applied Physics

• Chemistry

• Computation and Applied Math

• Energy

• Environment

• Solid Mechanics and Materials

• Transportation