All the simulations were performed using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) opensource software. The velocity Verlet integration scheme was used with a timestep of 0.25 fs. The simulations were conducted in three phases: energy minimisation, equilibration, and then simultaneous heating, compression, and shear. The energy minimisation phase was conducted using the conjugate gradient method. For all the systems and conditions investigated, equilibration was performed at an ambient temperature of 300 K for 0.1 ns. During the equilibration phase, the two ferrous surfaces were brought closer together by applying a pressure of 10 MPa. The target pressure was obtained by applying a constant normal force equally distributed across the topmost layer of atoms in the upper surface, as shown in Figure . The lowermost layer of atoms in the bottom surface was kept fixed in the z-direction. This ensured that a realistic liquid density of TCP (1.2±0.1 g cm -3 ) was obtained prior to the heating, compression, and shear phase. After the equilibration phase, the compression and shear phase of the simulations were run for 1 ns. Here, a constant sliding speed of 10 m s -1 was applied to the outer layer of atoms in the upper surface, as shown in Figure . The pressure was increased to the target value of 1-5 GPa. The temperatures were increased to 400-900 K using a Langevin thermostat with a damping parameter of 25 fs. The thermostat acted only in the y-direction and on the central layer of atoms in the upper and lower surfaces, as shown in Figure . This approach enabled a temperature gradient to develop in the centre of the TCP film and heat to be dissipated at the surfaces, as would occur experimentally. The thermostat was sufficiently efficient to ensure that the average system temperature was within 10 K of the target value at the applied sliding velocity.