Low and anisotropic tensile strength and thermal conductivity in the single-layer fullerene network revealed by machine-learning interatomic potentials

Name: Low and anisotropic tensile strength and thermal conductivity in the single-layer fullerene network revealed by machine-learning interatomic potentials
Creator: Bohayra Mortazavi
Published: 2022-07-27T19:46:05.085Z
Keywords: Molecular Dynamics

Mortazavi, Bohayra

doi:10.17632/8p9nw7ck4c.1

Low and anisotropic tensile strength and thermal conductivity in the single-layer fullerene network revealed by machine-learning interatomic potentials

Published: 27 July 2022| Version 1 | DOI: 10.17632/8p9nw7ck4c.1

Contributor:

Bohayra Mortazavi

Description

Data for our manuscript Energy minimized structure in VASP POSCAR, find "POSCAR" Electron localization function for the energy minimized structure, find "ELFCAR" LAMMPS input file, find “LAMMPS-input” Passively fitted MTP for the evaluation of mechanical and thermal properties, find “p.mtp” Video related to the uniaxial deformation along X and Y directions,respectively, find "Uniaxial-Deformation-X.mp4" and "Uniaxial-Deformation-Y.mp4"

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Leibniz Universitat Hannover

Low and anisotropic tensile strength and thermal conductivity in the single-layer fullerene network revealed by machine-learning interatomic potentials

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