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Department of Materials Science and Engineering (MSE)
Brenner Research Lab

Research

Computational Materials Science and Atomistic Modeling

Research Overview

The Brenner Research Lab develops advanced materials for extreme environments using atomic simulation, first-principles methods, and multi-scale modeling approaches that bridge atomic to macroscopic scales. Our work integrates theory, computation, and machine learning to reveal fundamental mechanisms of material behavior and accelerate the design of next-generation technologies.

Recent research includes:

  • High-entropy ceramics for hypersonic applications and super-hard materials
  • Nanoparticle-enabled liquid lubricants to reduce friction and wear
  • Materials for pressurized water nuclear reactors to limit corrosion and extend fuel lifetimes
  • Nano-laminate thermites for energetic applications
  • Machine learning and convolutional methods to characterize plastic damage in crystals
  • Simulations of sub-surface interfacial damage from shock loading

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 material systems
    • Metals, ceramics, and polymers
    • Carbon-based nanomaterials and composites
    • Energy conversion and electronic device materials
  • Computational method development
    • The Brenner potential for carbon systems
    • New interatomic potentials and multiscale modeling tools
    • Machine learning approaches for materials discovery
  • Core goals
    • Reveal fundamental material behavior at the atomic scale
    • Design computational methods to guide experiments
    • Enable innovation in energy, electronics, and structural materials

wikipedia resource

reactive atom

Reactive Empirical Bond Order (REBO) Potential

Developed by Donald Brenner, the REBO potential is a widely used interatomic model for carbon and hydrocarbon systems. By incorporating bond order, it can realistically simulate bond breaking and formation, making it essential for studying processes like combustion, nanostructure growth, and materials under extreme conditions.

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Selected Recent Publications