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

TL;DR

This study models the probability distribution of Ti substitution in RT12 compounds using molecular dynamics and Boltzmann statistics, revealing temperature effects and stability insights for different elemental combinations.

Contribution

It introduces a combined molecular dynamics and Boltzmann approach to predict Ti substitution probabilities across temperature ranges in RT12-xTi structures.

Findings

Nd and Sm based Fe systems have high filling probability at low temperatures

Co and Fe combination in transition metal sites may lead to more stable structures

Temperature significantly influences Ti substitution pathways

Abstract

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.