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Peer-reviewedCC BYThe journal of physical chemistry letters

An Energy Landscape for Elemental Carbon.

  • Vilmos Neuman1
  • Soon Woo Park2
  • Mark Wilson1
  • David J Wales2
  1. 1Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, OxfordOX1 3QZ, U.K.
  2. 2Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, CambridgeCB2 1EW, U.K.
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Abstract

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 function of pressure and compared to the experimental phase diagram. Several interesting pathways between different phases are analyzed in detail, including symmetry analysis for degenerate rearrangements of periodic crystals. We also considered the effect of a dispersion correction on the energetics and structure of selected crystals. The approach employed here is generally applicable for materials and condensed phase modeling.

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Cite

BibTeXRIS
BibTeX
@article{neuman2026energy,
  title = {{An Energy Landscape for Elemental Carbon.}},
  author = {Vilmos Neuman and Soon Woo Park and Mark Wilson and David J Wales},
  journal = {The journal of physical chemistry letters},
  year = {2026},
  month = oct,
  doi = {10.1021/acs.jpclett.6c02357},
  url = {https://europepmc.org/article/MED/42918210},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - An Energy Landscape for Elemental Carbon.
AU  - Vilmos Neuman
AU  - Soon Woo Park
AU  - Mark Wilson
AU  - David J Wales
PY  - 2026
DA  - 2026/10/01
JO  - The journal of physical chemistry letters
DO  - 10.1021/acs.jpclett.6c02357
UR  - https://europepmc.org/article/MED/42918210
AB  - 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 function of pressure and compared to the experimental phase diagram. Several interesting pathways between different phases are analyzed in detail, including symmetry analysis for degenerate rearrangements of periodic crystals. We also considered the effect of a dispersion correction on the energetics and structure of selected crystals. The approach employed here is generally applicable for materials and condensed phase modeling.
SN  - 1948-7185
ER  -