2025/06/26 by K. Nepal, Nepal, Kishor, Yahya Al-Majali +4
Engineering · Materials Science · #Additive Manufacturing and 3D Printing Technologies #FOS: Physical sciences #Material Properties and Applications #Material Selection and Properties #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2506.20912
openalex publication_date 2025/06/26 · openalex created_date 2025/10/15 · openalex updated_date 2026/07/28
Coal-derived graphene-like material and its addition to FCC copper are investigated using ab initio plane wave density functional theory (DFT). We explore ring disorder in the sp2 carbon, and functional impurities such as oxides (-O), and hydroxides (-OH) that are common in coal-derived graphene. The electronic density of states analysis revealed localized states near the Fermi level, with functional groups contributing predominantly to states below the Fermi level, while carbon atoms in non-hexagonal rings contributed mainly to states above it. The functionalization of graphene induces charge localization while ring disorder disrupts the continuous flow of electrons. By projecting the electronic conductivity along specific spatial directions, we find that both the crystal orientation and the graphene purity significantly influence the anisotropy and magnitude of electronic transport in the composites. This study implicitly highlights the importance of structural stress to obtain improved electrical conductivity in such composites.