Theoretical evaluation for the stability of liquid sodium containing a titanium nanoparticle - 15015

Liquid sodium containing titanium nanoparticles (LSnanop) have attracted considerable attention due to its applicability to reduce the reactivity of liquid sodium, which is used as a coolant of fast breeder reactor (FBR). In this study, suspension state of Ti nanoparticle in liquid sodium was quantum chemically evaluated. The atomic interaction between Ti nanoparticles and sodium atoms in the liquid sodium medium was investigated. There were some literatures which gained quantum chemical insight into a nanoparticle with the surrounding sodium atom. However, liquid sodium medium itself together with a Ti nanoparticle under the realistic temperature has not yet been investigated theoretically. Therefore we applied computational low-load Tight Binding Quantum Chemical Molecular Dynamics (TB-QCMD) calculation method to investigate the electronics and energetics distributions of the suspension state of the Ti nanoparticle in liquid sodium metal. As a result of evaluating the interfacial chemical structure between the Ti nanoparticle and sodium atoms, it became clear that the chemical bond strength between a Ti nanoparticle atom and a sodium atom is approximately twice as large as the sodium-sodium bond. (authors)