Welcome to the Brenner Research Lab
Computational Materials Science at the Atomic Scale
The Brenner Research Lab, under the direction of Donald Brenner, Kobe Steel Distinguished Professor and Head of the Department of Materials Science and Engineering, advances the field of computational materials science through the development and application of atomistic modeling and simulation. By designing new theoretical approaches and computational tools, we investigate the fundamental properties of materials at the atomic scale. Our work spans metals, ceramics, polymers, and nanomaterials to predict behavior, guide experiments, and enable innovations in energy, electronics, and structural materials.
Donald Brenner, Principal Investigator
Research Focus: Computational Materials Science and Atomistic Modeling
Our areas of expertise include:
- Atomistic simulations of materials:
- Molecular dynamics and Monte Carlo methods
- Quantum-based modeling of atomic interactions
- Predicting mechanical, electronic, and thermal properties
- Applications in a wide range of materials systems:
- Metals, ceramics, and polymers
- Carbon-based nanomaterials and composites
- Energy conversion and electronic device materials
- Computational method development:
- Development of the Brenner potential for carbon systems
- Creation of new interatomic potentials and force fields
- Tools for multiscale modeling and simulation
- Core research goals:
- Revealing fundamental material behavior at the atomic scale
- Designing computational methods to guide experiments
- Enabling innovations in energy, electronics, and structural materials
wikipedia resource
Selected Recent Publications
- Interfacial defect properties of high-entropy carbides – Physical Review Materials (2025)
- A super-hard high entropy boride containing Hf, Mo, Ti, V & W – Journal of the American Ceramic Society (2024)
- Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery – Nature (2024)
- Machine learned interatomic potentials for ternary carbides – npj Computational Materials (2024)
- High-entropy ceramics: Propelling applications through disorder – MRS Bulletin (2022)
Join the Brenner Team
We are looking for talented and motivated graduate students and postdoctoral researchers to join the group.