Interatomic potentials for body centred cubic lithium-magnesium alloys

Publisher Website
Google Scholar
Abstract
Using pseudopotential theory the authors have calculated interatomic potentials for the Li-Mg alloy system for six different concentrations. The Li and Mg pseudopotentials were taken from the work of Dagens et al. (1975) who adjusted the parameters to take into account the nonlinearities in the electron scattering at a single ion site. Using the interatomic potentials the authors have calculated elastic constants and heats of mixing, both of which agree reasonably well with experiment. It was also found that the potentials predict a much greater degree of short-range order than is observed experimentally, indicating that the details of the nearest neighbour Li-Mg interaction are not reproduced accurately. However, it seems likely that these potentials will be suitable for the study of the concentration dependence of the properties of defects such as dislocations, stacking faults and twins.