Research Overview

The overarching theme of my research program is developing and applying computational thermodynamics and kinetics methods to model and understand the phase stability and phase transformations in materials. Advanced materials are the key to tackle the pressing challenges facing humankind, such as environment, energy, and sustainability. Yet it can take 20 or more years to move a material after initial discovery to the market. Accelerating the pace of discovery and deployment of advanced material systems will be crucial to achieving global competitiveness in the 21st century. Computational modeling is emerging as an enabling factor in the design of new materials in both academia and industry, as evidenced by the recent Materials Genome Initiative. My research will help realize the vision of the computational design of materials.

The primary computational methods in my research involve computational thermodynamics (the CALPHAD method), first-principles calculations, and statistical mechanics theory. I am interested in both developing new computational methods/theories and the application of these methods to real materials problems. On the theory side, I am interested in studying fundamental problems in phase stability and phase transformation of materials, such as understanding the chemical short-range order in alloys, nucleation theory, and irreversible thermodynamics. On the application side, my research interests align very well with the areas of strength in UVA MSE, which are: 1) lightweight alloys and additive manufacturing of metals; 2) oxidation and corrosion in high-temperature materials; 3) electrochemical corrosion of alloys.

Research Themes

Research Projects

Computational Methods