Asta Research Group
Computational Materials Science


Our research involves the use of state-of-the-art computational tools in the modeling and design of complex materials systems for structural and energy related applications. In this context, first-principles-based atomic-scale modeling and simulation methods are applied in studies of the structural, thermodynamic and dynamic properties of bulk phases, surfaces and interfaces.

Alloy Design

Interfacial Phenomena

Materials for Energy Applications

Group News

February 17, 2015:
The group welcomes new Post-doc Jun Ding to the group.

January 16, 2015:
Congratulations to Yao and Max for passing their preliminary exam!

January 5, 2015:
The group welcomes visiting scholar Jeffrey Hoyt from McMaster University in Ontario, Canada.

For more news go to our group activities page.