Abstract
In this paper, we study the effect that the lattice distortion around a solute atom (Na, Mg, Al) has on the electronic and mechanical properties of BCC Li using the first-principles structural optimization method. In the present calculations, a 54-site supercell is used to get a better insight into the long-range behaviour of the lattice distortion around a solute atom. The results show that the behaviour of the first-nearest-neighbouring Li shell around a solute atom in all cases investigated is similar to that obtained in the corresponding 16-site supercell calculations. The distortion has, for instance, an effect on the average atomic volume, bulk modulus and heat of formation of Li alloys. From the present calculations, together with our previous studies, we deduce also the concentration dependence of these quantities. For example, the calculated average atomic volume and bulk modulus of dilute Li-Mg alloys, as a function of Mg concentration, agree qualitatively very well with experimental results. Furthermore, the pressure dependence of the lattice distortion is found to be rather important. Our results also predict that the solubility of Na in BCC Li under pressure above 50 kbar is possible.
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