Electronic structure, thermal, and elastic properties of Al-Li random alloys

Abstract

We present the results of the LMTO-CPA-LDA calculations of the electronic structure and thermodynamic properties of random Al-Li alloys. In order to take into account the charge-transfer and local-environment effects, we use a simple and physically transparent model for the Madelung potential and energy in the single-site coherent-potential approximation. As a result, all calculated ground-state properties are in good agreement with experimental data. The use of the high-temperature relation between Poisson's ratio and the Gr\"uneisen constant allows us to calculate the thermal and elastic properties of random Al-Li alloys without any adjustable parameters on the basis of the binding-energy curves at 0 K.