Atomistic study on the activation enthalpies for interface mobility and boundary diffusion in an interface-controlled phase transformation

A multi-lattice kinetic Monte Carlo atomistic simulation method has been used to simulate the austenite to ferrite interface-controlled transformation in pure iron. By performing simulations with different amounts of “free volume” at the interface, quantitative relations between the activation energies for interface mobility, boundary self diffusion and bulk self diffusion were investigated. The effect of different interface orientations on the distribution of free volume over the interface, as determined by interface crystallography, and its consequences for interface mobility activation energy was also evaluated. The essential role of thermal fluctuations in free volume distribution at the interface has been shown. The activation enthalpy for boundary diffusion is shown to be larger than the interface mobility activation enthalpy.