Al x Ni yFe(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.
This research was sponsored by the National Energy Technology Laboratory, U.S. Department of Energy, under Award No. DE-FE0005867. Furthermore, as part of the National Energy Technology Laboratory's Regional University Alliance (NETL-RUA), a collaborative initiative of the NETL, this technical effort was performed under the RES Contract No. DEFE0004000.
We wish to thank the PSU Research Computing and Cyberinfrastructure group for providing the computational resources.
This project was funded by the Department of Energy, National Energy Technology Laboratory, an agency of the United States Government, through a support contract with URS Energy & Construction, Inc. Neither the United States Government nor any agency thereof, nor any of their employees, nor URS Energy & Construction, Inc., nor any of their employees, makes any warranty, expressed or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of the authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof.
A. The ReaxFF reactive force field
B. Origin of Fe/Ni/Al parameters
1. Strain energy definition
III. RESULTS AND DISCUSSION
A. Potential energy, volume, and atom distribution during melting
B. Strain energy distribution during melting
C. Stress distribution during melting
D. Solidification analysis
E. Preliminary oxidation simulation results
F. System size considerations
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