In this study, we have chosen to use iron oxide surfaces to represent the oxidised, outermost layer of the steel casing of a LIB. We study hematite (α-Fe 2 O 3 ), the most abundant and thermodynamically stable iron oxide under atmospheric conditions. The crystal structure of hematite features layers of oxygen atoms that are hexagonally close-packed and distorted, separated by an iron (Fe 3+ ) double layer. Due to its high thermodynamic stability, we investigate the α-Fe 2 O 3 (0001) surface with a half-metal termination (Fe-O 3 -Fe). We consider only atomically-smooth surfaces. Previous NEMD simulation have shown that for strong solid-liquid interactions, increasing the nanoscale surface roughness has only a minor effect on the ITR. The surfaces used in this study were generated using the Atomic Simulation Environment (ASE). To identify the most suitable potential for the solid, a series of benchmark simulations were performed using different force fields, with each being assessed on its ability to predict the density and thermal conductivity of the iron oxide slab. We compared the use of Additionally, the harmonic model introduces a harmonic bond potential to describe the atomic bonds. These simulations were performed in LAMMPS 56 using a velocity-Verlet integrator and a timestep of 0.5 fs. This was short enough to ensure good energy conservation. LJ and Morse interactions were cut off at 12 Å and long range electrostatic interactions were evaluated using the particle-particle particlemesh (PPPM) solver with a relative error in the forces of 1 ×10 -5 . LJ interactions between dissimilar atoms were calculated using the geometric mean mixing rules.