A cross-section of recent work spanning quantum-mechanical simulations, machine learning interatomic potentials, data-driven materials discovery, and biological materials modeling.
Electronic structure
High-throughput DFT screening of Li-ion cathode candidates
Density functional theory calculations across 1,200 polyanion compounds to identify thermodynamically stable phases with target voltage windows and low migration barriers.
Machine learning
Equivariant neural network force field for ceramic oxides
Trained a graph neural network potential on first-principles data to enable nanosecond-scale molecular dynamics of SiO₂ and Al₂O₃ systems at DFT accuracy.
Defect engineering
Vacancy migration kinetics in wide-bandgap semiconductors
Nudged elastic band calculations combined with kinetic Monte Carlo to map defect diffusion pathways and quantify their impact on carrier lifetime in GaN and SiC devices.
Thermomechanics
Thermal conductivity prediction for thermal barrier coatings
Green–Kubo equilibrium MD and non-equilibrium approaches used to compute phonon transport in YSZ and rare-earth-doped variants relevant to turbine applications.
Generative design
Generative model for novel alloy composition search
A variational autoencoder trained on the AFLOW database generates composition proposals; formation energy and stability are validated with rapid DFT single-points.
Process simulation
Phase-field modeling of solidification microstructure
Quantitative phase-field simulations of dendritic solidification in binary alloys, coupling with a CALPHAD thermodynamic database to reproduce experimentally observed grain morphologies.