Interaction of Al–C Atoms at the Aluminum–Carbon Nanoparticle Interface

An analytical model of the interaction between Al and C atoms at the interfaces formed by carbon nanoparticles and aluminum is proposed. The model is convenient for practical use in calculating the free energy of the interface, which is essential for nanocomposites and determines their mechanical, thermophysical, and other properties. The paper considers nanoparticles of various structures that are used in the development of aluminum matrix composites: fullerenes of various diameters, single-layer carbon nanotubes of metal and semiconductor types of various radii and chirality, graphene, and graphite. The proposed model employs the Lennard–Jones potential and approximately takes into account the effect of the local structure of the nanoparticle on the interaction of pairs of aluminum and carbon atoms using additional parameters. In this paper, we assume that the average local curvature of the nanoparticle surface determines the depth and location of the potential well. The work is supplemented with the study of interphase interaction in the framework of the density functional theory. The comparison of the results of calculations performed using approximations of various levels of accuracy is used to establish the limits of applicability of the proposed potential, and the possibility of its application in the study of interfacial interaction in nanocomposites based on aluminum and nanocarbon is shown.