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Open access Aug 2026

An Energy Landscape for Elemental Carbon

The potential energy surface of an 8-atom periodic cell of carbon is explored using discrete path sampling with the energy, forces, and stress tensor represented by the MACE-MATPES-r2SCAN-0 potential evaluated via an interface to the Atomic Simulation Environment. The resulting enthalpy landscape is explored as a fun...

V. Neuman, Soon Woo Park, M. Wilson et al. · 0 citations
Preprint Jul 2026

Grain-boundary-mediated kinetic arrest in graphite-to-diamond transformation

The graphite-to-diamond transition exhibits striking variability under high-pressure, high-temperature (HPHT) conditions, producing diamond, graphitic phases, or metastable, mixed diamond-graphite nanocomposites despite similar synthesis conditions. Existing atomistic models, largely based on idealised single-crystal g...

Zuzanna Malinowska-Trzmielak, Vilmos Neuman, M. Wilson · 0 citations

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