A theoretical study of thorium titanium-based alloys

Using theoretical quantum chemical methods, we investigate the dearth of ordered alloys involving thorium and titanium. Whereas both these elements are known to alloy very readily with various other elements, for example with oxygen, current experimental data suggests that Th and Ti do not alloy very readily with each other. In this work, we consider a variety of ordered alloys at varying stoichiometries involving these elements within the framework of density functional theory using the generalized gradient approximation for the exchange and correlation functional. By probing the energetics, electronic, phonon and elastic properties of these systems, we confirm the scarcity of ordered alloys involving Th and Ti, since for a variety of reasons many of the systems that we considered were found to be unfavorable. However, our investigations resulted in one plausible ordered structure: We propose ThTi3 in the Cr3Si structure as a metastable ordered alloy. (C) 2013 Elsevier B.V. All rights reserved.