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

November 9, 2014:
Congratulations to Isaac Markus for winning first place in the graduate techinical paper competition at the Society of Hispanic Professional Engineers conference in Detroit, Michigan. His paper was titled: "Computational and Experimental Investigation of Ti Substitution in Li1NixMnxCo1-2x-yTiyO2 for Lithium-Ion Batteries".

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!

For more news go to our group activities page.