Asta Research Group – Computational Materials Science

Ordering in High Entropy Alloys

Ordering in High Entropy Alloys

How the local moments of Cr atoms influence bulk mechanical properties of advanced alloys

Chromium Solvation in Molten Floride Salts

Chromium Solvation in Molten Floride Salts

Understanding how to mitigate corrosion in metal/molten-salt systems using ab-initio molecular dyanamics

High-Throughput Atomistic Calculations

High-Throughput Atomistic Calculations

Developing tools for materials discovery using machine learning and data science

Microstructural Effects in Dealloying

Microstructural Effects in Dealloying

Predicting how metals evolve in nuclear reactors

Welcome to the Asta Group

We leverage state-of-the-art computational techniques and resources to study advanced materials for the next generation of engineering technologies. Our current research area focuses include advanced structural alloys, functional semiconductors, Generation IV nuclear reactor materials, and code development. We are located in the Department of Materials Science and Engineering at the University of California, Berkeley.

Recent News

June 2025

The group welcomes visiting professor Ridwan Sakidja, who will work on the molten salt project this summer.

Pedro won first place in the graduate student category of the 2026 TMS Best Paper Contest for his work on dislocation core structures in high-entropy alloys!
May 2025

Nathan and Pedro received the Outstanding Graduate Student Instructor Award in recognition of their excellence in teaching.

Pedro was named the only UC Berkeley recipient of this year’s Gareth Thomas Materials Excellence Award in recognition of his exceptional contributions to the field.

Yuan passes the qualifying exam and advances to Ph.D. candidacy!
April 2025

Nathan completes his Ph.D. in Materials Science and Engineering! Nathan will be joining Lawrence Livermore National Lab as a postdoctoral researcher.

Lassi has finished his six-month visit with the Asta Group and has returned to his position at VTT.
March 2025

Mark Ma’s research on spatial-selective electrostatic doping in graphene via substrate heterointerface engineering is published on Small.

Kuner passes the qualifying exam and advances to Ph.D. candidacy!

Prof. Mark Asta, Madelyn, Mark Ma, Nathan, Pedro, Wenqing, and Zhao presented their research at the TMS 2025 conference.
February 2025

Buyu and Enze’s research on MLIP-based simulation of oxygen grain boundary segregation in HCP Ti is published on Computational Materials Science.
December 2024

Nathan has been awarded the 2024–25 Corrosion Award from the department for his outstanding research using phase-field modeling to investigate molten salt dealloying corrosion of metals. Congratulations!

Pedro Borges receives the 2023 Acta Materialia, Inc. Student Award for his work on relating the effect of composition on local lattice distortions and relative stability of competing phases in bcc Nb–Ta–Ti–Hf alloys. Congratulations!

Pedro’s work showcasing how key features in electronic structure govern intrinsic ductility and dislocation deformation behavior in high-entropy alloys with a bcc crystal structure is published in Science Advances.
November 2024

Lassi Linnala from the University of Helsinki has joined the research group for a six-month visit – welcome to the team!
September 2024

Buyu completes her Ph.D. in Materials Science and Engineering!

Mark passes the qualifying exam and advances to Ph.D. candidacy!
August 2024

Pragalbh joins the Asta group to begin the Ph.D. in Materials Science and Engineering. Welcome, Pragalbh!

Prof. Ridwan Sakidja wraps up his visiting faculty stint! Ridwan worked with us this summer to develop atomistic models of alloys corroding in molten salt.

Enze publishes his open-source tool for uncovering ground state interface structures with application to grain boundaries in titanium in Nat. Commun.

Flynn’s article in Science Advances shows how extra electron diffractions in high-entropy alloys can result from origins besides short-range ordering.

Nathan and Mark’s co-authored work investigating corrosion morphology of NiCr alloys exposed to molten salt is published in JES.

Mark Ma and Mark Asta’s co-authored work on thickness-dependent tuning of band structure and excitonic properties in ultrathin MAPbI3 perovskite for multiple quantum well applications is published in ACS Energy Letters.
July 2024

Nathan wins the award for best poster at the Gordon Research Conference for Computational Materials Science and Engineering!

More News…