Atomistic study on the pressure dependence of the melting point of NdFe12

We investigated, using molecular dynamics, how pressure affects the melting point of the recently theorised and epitaxially grown structure NdFe12. We modified Morse potentials using experimental constants and a genetic algorithm code, before running two-phase solid-liquid coexistence simulations of NdFe12 at various temperatures and pressures. The refitting of the Morse potentials allowed us to significantly improve the accuracy in predicting the melting temperature of the constituent elements

Probability distribution of substituted Titanium in RT12 (R = Nd, Sm, T = Fe, Co) structures

This is the author accepted manuscript. The final version is available from IEEE via the DOI in this recordWe investigated the atomic fill site probability distributions across supercell structures of RT12-xTi (R=Nd, Sm, T=Fe, Co). We use a combined molecular dynamics and Boltzmann distribution approach to extrapolate the probability distributions for Ti substitution from lower to higher temperatures with an equilibrium condition to assess how temperature affects the predictability of the structures fill path. It was found that the Nd and Sm based Fe systems have the highest filling probability path at lower temperatures but the cohesive energy change due to Ti substitution in Sm and Nd based crystals indicates that a more stable system could be achieved with a combination Co and Fe in the transition metal site.Engineering and Physical Sciences Research Council (EPSRC)Vienna Science and Technology FundRoyal SocietyToyota Motor Corporatio

Studies on dispersion and mass transfer in agitated liquid-liquid systems

Issued as Final progress report, Project no. E-19-65

Further experimental studies of the chemical process of liquid extraction

Issued as Final report, Project no. E-19-62