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• W3024745229 endingPage "121431" @default.
• W3024745229 startingPage "121431" @default.
• W3024745229 abstract "Al 2 MgC 2 phase is potential as an effective grain refinement of Al-Mg alloys. Moreover, Al 2 MgC 2 also tends to form as interfacial compound in Al-Mg based composites with carbon-containing reinforcements. In order to make an insight into the heterogeneous nucleation of α-Al on Al 2 MgC 2 and the interfacial bonding mechanism, the interface Al(111)/Al 2 MgC 2 (0001) has been investigated by using DFT (density functional theory) method in this work. Considering five different terminations of Al 2 MgC 2 (0001), and various four stacking sites of Al(111) on Al 2 MgC 2 (0001) substrate, totally twenty interface models have been investigated. Interfacial adhesion strength and stability have been examined, Al 2 MgC 2 (0001) termination of C over Mg and hollow-site stacking style are identified for the most stable configuration, in which Al(111) is epitaxially connecting with Al 2 MgC 2 (0001). So, the heterogeneous nucleation of α-Al on Al 2 MgC 2 substrate is thermodynamically evidenced, and Al(111) is confirmed as dominant orientation of α-Al nucleus on the Al 2 MgC 2 (0001) substrate. Interfacial charge transfer (roughly 2.1 e) and formation of Al-C covalent bonds (overlap population 2.50) are demonstrated with electron density difference and Mulliken charge populations. PDOS (partial density of states) and valence orbital composition indicate that interfacial Al-C bonding is mainly contributed from the orbital interactions of Al3 p 1 -C2 p 2 , Al3 s 2 3 p 1 -C2 p 2 , Al 3 p 1 -C2 s 2 and Al3 s 2 -C2 s 2 at −1.1 ​eV, −5.3 ​eV, −9.9 ​eV and −11.8 ​eV, respectively. C(Mg)-Hol has the largest W ad , both phases epitaxially contact on this Al(111)/Al 2 MgC 2 (0001) interface, and the interfacial bonding mechanism is explored. • C-over-Mg terminated Al 2 MgC 2 (0001) is identified in the most stable configuration. • It is thermodynamically evidenced α-Al could epitaxially nucleate on Al 2 MgC 2 . • The orientation (111) of α-Al nucleus is confirmed on Al 2 MgC 2 (0001) substrate. • Interfacial covalent bonds exist across C-Al atom pairs on Al(111)/Al 2 MgC 2 (0001). • Bonding mechanism has been clarified with PDOS and valence orbital compositions." @default.
• W3024745229 created "2020-05-21" @default.
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• W3024745229 date "2020-08-01" @default.
• W3024745229 modified "2023-10-16" @default.
• W3024745229 title "Thermodynamic evidence of α-Al heterogeneous nucleation on Al2MgC2 and the interfacial bonding mechanism: A first-principles study" @default.
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• W3024745229 doi "https://doi.org/10.1016/j.jssc.2020.121431" @default.
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