Density of configurational states from first-principles calculations: The phase diagram of Al-Na surface alloys
The structural phases of AlxNa1-x surface alloys have been investigated theoretically and experimentally. We describe the system using a lattice gas Hamiltonian, determined from density functional theory together with Monte Carlo (MC) calculations. The obtained phase diagram reproduces the experiment on a quantitative level. From calculation of the (configurational) density of states by recently i