Thermomechanical Properties of Honeycomb Lattices from Internal-Coordinates Potentials

An open-source implementation of the Gartstein internal-coordinate potential with 13 parameters tuned on first-principles calculations for graphene. The potential, developed by Francesco Libbi at École Polytechnique Fédérale de Lausanne, can describe vibrational properties of graphene, carbon nanotubes of any diameter and chirality, and monolayer boron-nitride. The entry includes examples of phonon calculations for these systems.

Use Cases

• Modeling phonon dispersions in graphene based on the tuned 13-parameter potential.
• Simulating vibrational properties of carbon nanotubes based on the potential's applicability to any diameter and chirality.
• Estimating lattice thermal conductivity based on the augmented potential form with a single cubic term for anharmonic interactions.
• Applying the potential to other 2D honeycomb materials like boron-nitride by fitting to the short-range part of interatomic force constants.

Strengths

• Potential is based on a model with 13 parameters tuned on first-principles calculations.
• Implementation is fully open-source and includes examples for graphene, boron nitride, and carbon nanotubes.
• The potential form can be augmented with a single cubic term to estimate anharmonic interactions and thermal conductivity.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

paperswithcode

Collection Method

First-principles calculations and parameter tuning of the Gartstein internal-coordinate potential.