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Current Research

  • Structure-property relationships in amorphous carbon.
  • Gaussian Approximation Potential for amorphous carbon. (with the Csányi group)

The properties of amorphous carbon vary significantly with sample density and the details of its atomic structure strongly affect the material's properties. Computational approaches are being developed in the group to better understand the microscopic structure of various amorphous carbons at the atomic level and to predict properties of these materials relevant for experimental work and technological applications.

Related Publications

  • VL Deringer, G Csányi, DM Proserpio: Extracting Crystal Chemistry from Amorphous Carbon Structures. ChemPhysChem 2017, doi: 10.1002/cphc.201700151.

  • VL Deringer, G. Csányi: Machine learning based interatomic potential for amorphous carbon. Phys. Rev. B 201795, 094203.