It is well known that disorder (structural or thermal) induces electronic scattering processes which determine the resistivity of crystalline metals. In this paper, we employ a variant of the Kubo-Greenwood formula to compute the space-projected conductivity and study the atomistic details of conduction in models of crystalline aluminum within the framework of density functional theory. We consider point and extended lattice defects and show with spatial detail how the defect locally affects conduction. We simulate thermal disorder and determine how the disorder affects the conductivity in real space and reveal the spatial nature of thermal fluctuations. Furthermore, we show that well below the Debye temperature, a classical thermal molecular dynamics simulation reproduces the form of temperature-dependent conductivity predicted by the Bloch-Grüneisen formula.

The electronic and transport properties of aluminum-graphene composite materials were investigated using the ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the face-centered aluminum (111) surface relaxes in a nearly ideal registry with graphene, resulting in a remarkably continuous interface structure. The Kubo–Greenwood formula and space-projected conductivity were employed to study electronic conduction in aluminum single- and double-layer graphene-aluminum composite models. The electronic density of states at the Fermi level is enhanced by the graphene for certain aluminum–graphene interfaces, thus improving electronic conductivity. In double-layer graphene composites, conductivity varies non-monotonically with temperature, showing an increase between 300 and 400 K at short aluminum-graphene distances, unlike the consistent decrease in single-layer composites.