Computational Materials Science
and Advanced Scientific Computing
I am an accomplished materials scientist with extensive and varied experience in computational modeling of materials, complemented by a strong track record of publishing high-quality science. My strengths lie in my robust mathematical and computational background as well as my passion for conducting impactful, cutting-edge science focused on sustainable and environmentally conscious applications.
My research focuses on using quantum, classical, and long-timescale atomistic modelling techniques to study defect transport in chemically and structurally complex materials. I work primarily within multidisciplinary and multiscale research teams to integrate atomistic modelling, higher length-scale thermodynamic models and experimental observations. Generally, my goal is to use these techniques alongside high-performance computing resources to understand the microstructural evolution of materials in extreme environments and predict their macroscopically observable features.
The accumulation of gas atoms in a fusion-reactors divertor material is a topic of great and long-standing interest to the plasma-facing materials community. I use state-of-the-art atomistic modelling techniques alongside a multi-scale modelling framework to elucidate complex mechanisms which can occur in these environments.
The chemical complexity intrinsic to HEAs can lead to large variations in local environments and therefore defect transport. Here we integrate atomistics, machine learning and a KMC algorithm in a closed loop that automatically generates and refines defect diffusion tensors.
Many complex oxides have the ability to accommodate a large proportion of cation antisites before amorphising leading to exceptional radiation damage tolerence. Using atomistic modelling techniques I study how the chemical complexity of these materials in radiation damage environments manifest within their microstructure. My work has outlined how these features may impact their application to the nuclear materials and alternative battery material communities.
Cadmium Telluride (CdTe)-based solar cells have poor efficiency unless treated with Chlorine (Cl), however, this treatment leads to surface rupture and failure in cells grown with magnetron sputtering. The atomistic mechanisms behind these experimental processes remained a mystery for ~30 years.
These are a sample of my personal interests and projects which I contribute to in my free time.
Atomistic simulations with small computational footprints pose a serious problem for efficiency when executed on GPUs - as is becoming the norm. I have proposed a method of batching simulations together to increase combined efficiency and throughput on High-Performance Computers which feature NVIDIA A100 GPUs.
A large scale time-dependent BlackJack simulator for evaluating static decision and betting strategies. This code is part of an ongoing personal project to dispell commonly held superstition and false intuition about games of chance through the use of rigorous theory and simulation - something that is severly lacking in the community.