Interface and Mechanical Properties of 1D and 1D-2D Carbon Nanomaterials in Copper Matrix
Document Type
Article
Publication Date
10-18-2025
Abstract
Low-dimensional carbon nanomaterials have unique electron density distributions which warrant their classification as 1D and 2D, and they are useful for a wide variety of nanocomposite applications. This group includes 1D carbyne, which has high stiffness, and a 1D-2D hybrid composed of carbyne and a highly elastic cyclo[18]carbon ring (2D). We use density functional theory and molecular dynamics methods to study the interface properties of carbyne and the hybrid on Cu (111) surface and determine the mechanical properties of nanocomposites comprised of the nanomaterials as a fiber in Cu matrix at varying temperatures. We predict that on Cu (111) surface, the hybrid case has a higher adsorption energy than carbyne. During tensile loading, we find the elastic moduli of Cu-carbyne and Cu-hybrid nanocomposites are dependent on the Cu–C interface and nanomaterial dimension (1D or 1D-2D). We observe that high adsorption energy at the Cu–C interface contributes to higher elastic moduli for a Cu-hybrid nanocomposite than a Cu-carbyne nanocomposite at 300K. Above 300K, strain from thermal expansion coefficient mismatch between the 1D and 2D components of the hybrid cause Cu-hybrid elastic modulus to decrease. The thermal strain and volumetric strain of the Cu FCC lattice are affected by the dimension of the nanomaterial, and causes Cu-carbyne elastic moduli to be higher than Cu-hybrid for temperatures ≥ 600K. We also find high nanomaterial density causes Cu lattice distortion, leading to low elastic moduli at all temperatures. We conclude that carbyne and the hybrid are promising nanomaterials for Cu nanocomposites.
Source Publication
Journal of Materials Research and Technology (ISSN 2238-7854)
Recommended Citation
Eaton, A. L., & Nair, A. K. (2025). Interface and mechanical properties of 1D and 1D-2D carbon nanomaterials in copper matrix. Journal of Materials Research and Technology, 39, 4355–4365. https://doi.org/10.1016/j.jmrt.2025.10.029
Comments
The "Link to Full Text" on this page opens the full article at the publisher website. A PDF of the article is available at that location.
This is an Open Access article published by Elsevier and distributed under the terms of the Creative Commons Attribution-NonCommercial-NoDerivatives License, which permits non-commercial re-use, distribution, and reproduction in any medium, provided the original work is properly cited, and is not altered, transformed, or built upon in any way. CC BY-NC-ND 4.0