Electrical conduction processes in aluminum: Defects and phonons

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-Gr\"uneisen formula.