Finite-temperature elasticity of fcc Al: Atomistic simulations and ultrasonic measurements

Though not very often, there are some cases in the literature where discrepancies exist in the temperature dependence of elastic constants of materials. A particular example of this case is the behavior of C-12 coefficient of a simple metal, aluminum. In this paper we attempt to provide insight into various contributions to temperature dependence in elastic properties by investigating the thermoelastic properties of fcc aluminum as a function of temperature through the use of two computational techniques and experiments. First, ab initio calculations based on density functional theory (DFT) are used in combination with quasiharmonic theory to calculate the elastic constants at finite temperatures through a strain-free energy approach. Molecular dynamics (MD) calculations using tight-binding potentials are then used to extract the elastic constants through a fluctuation-based formalism. Through this dynamic approach, the different contributions (Born, kinetic, and stress fluctuations) to the elastic constants are isolated and the underlying physical basis for the observed thermally induced softening is elucidated. The two approaches are then used to shed light on the relatively large discrepancies in the reported temperature dependence of the elastic constants of fcc aluminum. Finally, the polycrystalline elastic constants (and their temperature dependence) of fcc aluminum are determined using resonant ultrasound spectroscopy (RUS) and compared to previously published data as well as the atomistic calculations performed in this work.