Research

I study atomic-scale mechanisms in alloys and related systems using density-functional theory and molecular dynamics. My work connects defect behavior, segregation, and transport properties to macroscopic material performance in engineering applications.

Current Research

Chromium Effects in Nickel-Based Alloys (PhD, Queen’s University, 2024–present)

Investigating how chromium influences vacancy concentration and grain-boundary aluminum segregation in Ni–Cr–Al alloys using DFT and molecular dynamics. This work addresses fundamental questions about oxidation resistance in high-temperature superalloys and the interplay between alloying elements, point defects, and grain-boundary chemistry.

Previous Research

Ion-Pair Trapping in Functionalized Organic Systems (MSc, Ontario Tech, 2021–2023)

Applied quantum chemistry methods (DFT, Hartree-Fock, MP2) to model noncovalently bound molecular complexes and ion-pair trapping mechanisms in functionalized cyclic hydrocarbons. Explored potential applications in energy storage and light detection.

Synthetic Chemistry (Ontario Tech, 2016–2018)

Laboratory experience with organic synthesis, NMR spectroscopy, UV-Vis characterization, and GC-MS analysis supporting research in molecular systems and functionalized materials.

Methods & Tools

Simulation Methods:

• Density-functional theory (DFT)
• Molecular dynamics (MD)
• Hartree-Fock and post-Hartree-Fock methods (MP2)
• Monte Carlo sampling
• Classical potentials and force-field development

Software:

• Quantum ESPRESSO
• LAMMPS
• NWChem

Data Analysis & Workflow:

• Python (NumPy, SciPy, Pandas, Matplotlib)
• Jupyter notebooks for exploratory analysis
• Docker for reproducible environments
• Git for version control
• Linux/HPC environments with SLURM scheduling
• LaTeX for technical writing
• VESTA and XCrySDen for visualization

Emerging Tools:

• Local language models (LLaMA) for documentation and literature synthesis
• Stable Diffusion for figure prototyping
• Prompt engineering for verifiable AI-assisted workflows

Research Interests

• Point defects and their energetics in metallic alloys
• Chromium effects on vacancy formation and stability
• Grain-boundary segregation and structure
• Diffusion mechanisms and transport properties
• Alloying element interactions and defect chemistry
• Structure–property relationships in engineering materials
• Oxidation resistance in high-temperature alloys
• Atomistic mechanisms in catalytic systems
• AI/ML integration in computational materials workflows