First-principles study of Al/Al3Ni interfaces

N. S. Harsha Gunda, Richard A. Michi, Matthew F. Chisholm, Amit Shyam, Dongwon Shin

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

Al-Ni alloys have shown promise for high-temperature applications due to the strengthening of Al3Ni fibers resistant to coarsening and spheroidization up to 400°C. While the interface between Al and Al3Ni phases affects the coarsening rate of Al3Ni at elevated temperatures, its characteristics are largely unknown to date. We have constructed various supercells to model this interface and performed a first-principles study based on density functional theory (DFT). We have considered three groups of Al/Al3Ni interfaces: experimentally reported orientation relationships from the solidification studies, crystallographically similar Fe-Fe3C pearlite interfaces, and the family of low-index (100) termination planes. We have analyzed the correlation between the DFT Al/Al3Ni interfacial energies and characteristic features, e.g., excess free volume and the number of broken bonds. We outline the further experimental and computational analysis required to improve the interface modeling of Al/Al3Ni.

Original languageEnglish
Article number111896
JournalComputational Materials Science
Volume217
DOIs
StatePublished - Jan 25 2023

Funding

The research was supported by the U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, Propulsion Materials Program. This research utilized resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U. S. Department of Energy under Contract No. DE-AC05-00OR22725. Notice: This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( https://energy.gov/downloads/doe-public-access-plan ).

Fingerprint

Dive into the research topics of 'First-principles study of Al/Al3Ni interfaces'. Together they form a unique fingerprint.

Cite this