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

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.

December 20, 2014:
Congratulations to Kevin for finishing his PhD! The group wishes him the best of luck during his post-doc at Lawrence Berkeley National Lab.

For more news go to our group activities page.