Materials Computation and Informatics Group

Materials Computation and Informatics Group graphic

Research in Assistant Professor Yong-Jie Hu’s Materials Computation and Informatics Group focuses on computational materials science, with emphasis on modeling and databasing of mechanical, thermodynamic, and electronic properties of materials for structural and functional applications. By combining materials modeling with machine learning techniques, the group aims to develop new theories, approaches, and databases to build more quantitative insights into the composition-structure-property relationships for the design and manufacture of new materials.

Research focus areas:

  • Computational materials science and materials informatics
  • Mechanics and physics of material defects (dislocations, grain boundaries, etc.)
  • Phase equilibrium and transformation
  • Structural materials
  • Compositionally complex alloys
  • Functional oxides and 2D materials
  • Ab-initio based multiscale modeling and simulations
  • Machine learning
  • Computational thermodynamics and kinetics (the CALPHAD method)