  We 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.

Materials Science