Orbital-free density functional theory calculations of the properties of Al, Mg and Al Mg crystalline phases

We have used density functional theory in an orbital-free, implementation to calculate the properties of pure fcc Al, hcp and bcc Mg, and the meta-stable alloy phase β'' (Al3Mg). Five linear-response-based kinetic energy density functionals have been used, one of which has a density-dependent (DD) response kernel. We demonstrate that orbital-free density functional theory (OF-DFT) can produce physically accurate properties for Al–Mg alloys, if the kinetic energy density functional employed has a DD-kernel.