Molecular dynamics simulation of Al grain mixing in Fe/Ni matrices and its influence on oxidation

Abstract

AlxNiyFe(1−x−y) alloys are structural materials with potential application in high-temperature oxidizing environments. These materials are of specific interest as they have the ability to develop an oxidation resistant surface layer. To study diffusion and oxidation processes related to this surface layer formation, the mixing behavior of different sized Al grains in pure Ni and Fe matrices, with approximate grain/matrix atom ratio of 1:3, at temperatures above and below the structure melting point, was studied using ReaxFF-based molecular dynamics simulations. The simulations have been carried out at constant pressure, with temperatures being stepwise ramped over the range of 300-3000 K. For the Ni matrix, our results indicated lower chemical strain energy for Al in the mixed alloy and completion of mixing at a lower temperature for the Fe matrix. These results confirm that the Al-Ni alloy is energetically more stable than the Al-Fe alloy, which is in agreement with experiment. Further, larger Al grains appear to be favorable for mixing with Fe matrix, whereas for Ni matrix, smaller Al grains appear to be favorable. We suggest that this Al grain size effect on mixing matrices is due to the differences in formation energies between Ni/Al and Fe/Al alloys and differences in Ni-Ni and Fe-Fe bond distances. We also performed additional cooling simulations over the temperature range of 3000-300 K. The simulations revealed that for the considered cooling rate Fe alloy solidifies at a lower temperature than Ni alloy. Moreover, both alloys solidify to chemically disordered crystalline structures, of which the Ni structure is less ordered than the Fe structure. Preliminary oxidation simulations of slab structures with single grain indicate that the dynamics of matrix/grain mixing processes have a pronounced influence on the oxidation reactions. We find that Al and Ni atoms in their unmixed state are the most active reactants towards oxygen, while the Al/Ni alloy and pure Fe layers show substantially slower oxidation kinetics.