Stephen Kerr

Computational Materials Science

PhD candidate in computational materials science at Queen's University. Studying vacancy–solute coupling in nuclear alloys (Ni–Cr–Al, Zr) and CO₂ catalysis using DFT, machine-learning interatomic potentials (MACE, ACE), and kinetic modelling (k-ART).

Now: MACE-driven k-ART trajectories in Ni–Cr–Al · CO₂ binding on stepped Cu · Zr–Nb defect benchmarking

PyKMC

Companion page for the PyKMC poster — full simulation showreel up top, then per-event animations and init / saddle / final stills for the four elementary surface events covered on the poster.

Full showreel

End-to-end render of a representative PyKMC trajectory in Ni–Cr–Al: vacancy diffusion, surface ↔ subsurface exchange, and 1NN in-plane hops, sequenced in the order they occurred during the run.

Event 1 — Surface ↔ subsurface exchange (downward)

Event 1 — initial state — Initial

Event 1 — saddle point — Saddle

Event 1 — final state — Final

Event 2 — Surface 1NN in-plane (atom 3975)

Event 2 — initial state — Initial

Event 2 — saddle point — Saddle

Event 2 — final state — Final

Event 3 — Surface 1NN in-plane (atom 2023)

Event 3 — initial state — Initial

Event 3 — saddle point — Saddle

Event 3 — final state — Final

Event 4 — Surface ↔ subsurface exchange (upward, atom 3234)

Event 4 — initial state — Initial

Event 4 — saddle point — Saddle

Event 4 — final state — Final