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

October 30, 2014:
Congratulations to Jonathan Solomon for winning the "best poster" award at The Nuclear Materials Conference (NuMat) 2014. His poster was titled: "Computational Study of Energetics and Defect-Ordering Tendencies for Rare Earth Elements in Uranium Dioxide".

October 10, 2014:
The group welcomes Max Poschmann, Santiago Miret, and Yao Cai to the group. Welcome to the family!

October 1, 2014:
Congratulations to Maarten de Jong for passing his PhD qualifying exam.

September 22, 2014:
Congratulations to Isaac Markus for passing his PhD qualifying exam.

For more news go to our group activities page.