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

August 6, 2015:
Check out the new cover of Physical Review Letters and you will find a picture from Maarten's recently published work on anomoalous twinning in HCP transition metals. Congrats Maarten!

July 21, 2015:
Congratulations to Jonathan Soloman for finishing his PhD! He will be starting work at General Dynamics in the upcoming months. (Also, stay tuned for his appearance as an extra in the upcoming Steve Jobs movie!)

May 18, 2015:
Congratulations to Jonathan Solomon who participated in the hooding ceremony for his PhD on Monday. Jonathan will file his thesis this summer.

For more news go to our group activities page.