Insight into the Grain Refining Mechanism of Al–Ti–C and the Interfacial Properties between the Inoculants and Aluminum

The grain refinement mechanism of Al–Ti–C grain refiners used in the casting procedure of aluminum has been studied by first‐principles calculation. Considering the controversy over Al3Ti, TiC, or Al3Ti–TiC as nucleation sites, the adsorption behavior of possible nucleation surfaces for Al atoms, in...

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Bibliographic Details
Published in:physica status solidi (b) 2024-04, Vol.261 (4), p.n/a
Main Authors: Zhao, Dahong, Xie, Cheng, Xiao, Zhengbing, Huang, Shita
Format: Article
Language:English
Subjects:
Al3Ti
grain refiners
interfacial properties
refining mechanisms
TiC
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Summary:The grain refinement mechanism of Al–Ti–C grain refiners used in the casting procedure of aluminum has been studied by first‐principles calculation. Considering the controversy over Al3Ti, TiC, or Al3Ti–TiC as nucleation sites, the adsorption behavior of possible nucleation surfaces for Al atoms, including adsorption energies and adsorption sites, as well as the interfacial properties of Al/Al3Ti/TiC are calculated and compared. In the results, it is shown that the Al3Ti(112) surface has a stronger adsorption capacity for Al than TiC. By using the edge‐to‐edge matching crystallographic model and the calculation of the adsorption energy, it is found that the monolayer Al3Ti(112) can be stabilized on the TiC(100) surface, and the combination of TiC and monolayer Al3Ti can significantly improve the adsorption capacity of Al. Interfacial electronic structure analysis shows stronger chemical bonding between Al and Ti at the Al/Al3Ti/TiC interface compared to Al/Al3Ti, which explains that the monolayer Al3Ti covering the TiC surface has the strongest adsorption capacity for Al atoms. Therefore, it is speculated that TiC with a monolayer of Al3Ti covering the surface will serve as a potential nucleation site during grain refinement, which will provide a theoretical reference for future research work. The monolayer of Al3Ti(112) is able to stabilize on the TiC(100) surface. Moreover, TiC covered with a monolayer of Al3Ti has a stronger adsorption capacity for Al compared to a single surface. Interfacial electronic structure analysis shows that the enhanced bonding is responsible for the increased adsorption capacity.
ISSN:0370-1972
1521-3951
DOI:10.1002/pssb.202300387