Ethan P. Turner | Searcharxiv

arXiv2026

Radiation Damage Cascades in Fullerite Using Molecular Dynamics

Molecular dynamics is used to study radiation cascades in solid C60 under ambient conditions. Simulations are performed for Primary Knock-On Atom (PKA) energies from 0.1 to 1 keV, and cascades are sampled over many PKA directions to collect statistics. Energies and forces are described using the Environment Dependent Interaction Potential for carbon paired with the Ziegler-Biersack-Littmark potential for short-range interactions, and cascade behaviour is characterized by tracking kinetic energy, hybridization and bond connectivity as a function of time. Compared to most materials, fullerite exhibits an unusual radiation response due to weak thermal transfer between C60 molecules leading to a thermalization phase lasting hundreds of picoseconds. The cascades damage the C60 molecules and link them together, and a linear relation is found between the number of cross-linked molecules and the number of new sp3 atoms. The threshold displacement energy computed is 18 eV, in agreement with experiments

physics.comp-ph↗

arXiv2022

Graphite forms via annihilation of screw dislocations

Graphite is the thermodynamically stable form of carbon, and yet is remarkably difficult to synthesise. A key step in graphite formation is the removal of defects at high temperature ($>$2300~$^{\circ}$C) that allow graphenic fragments to rearrange into ordered crystallites. We find the critical defect controlling graphitisation is a screw dislocation that winds through the layers like a spiral staircase, inhibiting lateral growth of the graphenic crystallites ($L_a$) and preventing AB stacking of Bernal graphite. High-resolution transmission electron microscopy (HRTEM) identifies screws as interdigitated fringes with narrow focal depth in graphitising polyvinyl chloride (PVC). Molecular dynamics simulations of parallel graphenic fragments confirm that screws spontaneously form during heating, with higher annealing temperature driving screw annihilation and crystallite growth. The time evolution of graphitisation is tracked via X-ray diffraction (XRD), showing the growth of $L_a$ and reduction of the interlayer spacing consistent with molecular dynamics of screw annihilation. This mechanistic insight raises opportunities to lower the barrier for graphitisation as well as broadening the range of carbonaceous materials that can turn into graphite, thereby lowering the cost of synthetic graphite used in lithium-ion batteries, carbon fibre, and electrodes for smelting.

cond-mat.mtrl-sci↗