Defect Behavior and Mechanics in Graphite
Colorado School of Mines, Drexel University2015-2024
- Revealed novel buckling behavior in graphite and related layered structures through extensive molecular dynamics effort including thousands of individual simulations
- Built post-processing analysis library for assigning per-atom deformation tensors based on continuum mechanics, exposing Python interface to performant C modules
- Modified interatomic force fields for graphite to determine the effect of materials parameters on novel buckling behavior, specifically the elastic tensor and stacking fault energy surface
- Developed general numerical framework for plane strain problems in anisotropic media
- Utilized finite element analysis to model mechanics plastically anisotropic polycrystals
- Performed ab-initio simulation of point defect properties in non-equilibrium graphite systems
- Evaluated many force fields for specific properties in graphite, titanium, Ti3SiC2, and composites
- Contributed to regular progress reports to funding providers from the interdisciplinary team
- Synthesized complex, multifaceted, and non-intuitive data into expressive interactive figures
Mechanics of Nanostructured Metals and Alloys
Colorado School of Mines, Drexel University, Sandia National Laboratories2015-2020
- Developed method for transforming mesoscale phase field models into atomistic structures
- Constructed alloyed grain boundaries using custom C++ Monte-Carlo LAMMPS plugin
- Investigated the effect of grain boundary character on mechanical properties of nanocrystalline systems, utilizing automated MD simulation pipeline
- Implemented analysis framework for quantifying plastic and elastic deformation mechanisms
- Designed atomistic simulation methodology for producing nanoporous foam geometries and post-processing quantification and skeletonization of those geometries
- Optimized embedded atom method and machine learning interatomic force fields to describe dislocation properties in multiple metallic systems
- Wrote successful proposals for HPC resource allocations
- Parametrized dislocation dynamics models from molecular dynamics simulations of dislocation interactions with grain boundaries
Simulation Methods for Deposition of InGaN Films
Sandia National Laboratories2017-2018
- Evaluated novel Stillinger-Weber style force field for In/Ga/N system against experimental and theoretical results in literature, including thermal and point defect properties
- Designed molecular dynamics method for multi-component chemical vapor deposition
- Measured point defect and dislocation properties and concentrations across hundreds of simulations, utilizing a bespoke analysis suite
- Validated the force field and method by comparing simulated defect concentrations to experiment
Grain Boundary Structure–Property Linkages
Drexel University2015-2018
- Established automated framework for generating minimum energy grain boundary structures as well as thermodynamically sampled non-equilibrium structures
- Calculated thermal and mechanical properties for thousands of grain boundaries
- Developed analysis method for extracting geometric structural elements for use in hierarchical machine learning model, both of isolated grain boundaries and those within polycrystals
- Constructed framework for initiation of radiation cascades in isolated boundaries and polycrystals, tracking damage evolution in nearby regions of material