Asta Research Group – Computational Materials Science

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

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

High-Throughput Atomistic Calculations

Developing tools for materials discovery using machine learning and data science

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

February 2023

Sheng and Mark’s coauthored work on grain boundary “wormhole” corrosion in metals by molten salts is published in Nature Communications.
December 2022

Mark steps down from Material Sciences Division Director to Faculty Scientist at Lawrence Berkeley National Laboratory and begins a new position as Executive Associate Dean in the College of Engineering at UC Berkeley
Madelyn and Flynn’s coauthored study on the low-temperature fracture toughness of high-entropy alloys in published in Science.
Flynn and Madelyn also published a coauthored study on the chemical ordering of CrCoNi medium-entropy alloys in Acta Materialia.
November 2022

Flynn’s ab-initio investigation of ferromagnetic behavior in ordered FCC NiCr alloys is published in Physical Review Materials.

David and Mark’s coauthored work on elucidating the chemical formula of Nesquehonite is published in Chemistry – A European Journal.

Buyu’s molecular dynamics study on hydrogen embrittlement on iron, using machine learned potentials, is published in Computational Materials Science.
October 2022

Iwnetim leaves the group to begin as an Assistant Professor in Materials Science and Engineering at Massachusetts Institute of Technology.
Anas’s study of Lomer and Lomer-Cottrell dislocations in FCC Alloys is published in Physical Review Materials.
September 2022

Enze’s work on using Jupyter Book to design an interactive Materials Informatics textbook is published in Journal of Chemical Education.

Luke, Nick, and Andrea publish their molecular dynamics study of electrical double layer structures in metal / molten salt systems in Journal of Chemical Physics.
August 2022

Buyu passes the qualifying exam – congratulations, Buyu!

The group welcomes three new Ph.D. students: Pedro Borges, Yuan Chiang, and Matthew Kuner.

Flynn’s semiclassical Heisenberg model for predicting magnetic thermodynamics is published in npj Computational Materials.
May 2022

Enze passes the Materials Science and Engineering qualifying exam and advances to Ph.D. candidacy. Congratulations, Enze!

Flynn receives the AS&T Excellence in Research (ASTER) Award!

Justin graduates with a BS in MSE and will continue here at UC Berkeley for his graduate studies!
April 2022

Enze’s work on antiphase boundary energies in Ni₃Al-based alloys was published in npj Computational Materials
March 2022

Nick passes the Materials Science and Engineering Ph.D. qualifying exam. Congratulations, Nick!

Anas’s work on the effect of short-range ordering on dislocation cross-slip is published in Acta Materialia.