Density-functional study of bcc U–Mo, Np–Mo, Pu–Mo, and Am–Mo alloys

Density-functional theory, previously used to describe phase equilibria in the γ-U–Mo alloys [A. Landa, P. Söderlind, P.E.A. Turchi, J. Nucl. Mater. 414 (2011) 132], is extended to study ground-state properties of the bcc-based (γ) X–Mo (X = Np, Pu, and Am) solid solutions. We discuss how the heat of formation correlates with the charge transfer between the alloy components, and how magnetism influences the deviation from Vegard’s law for the equilibrium atomic volume.