Skip to main content
placeholder image

Investigation on AlP as the heterogeneous nucleus of Mg2Si in Al–Mg2Si alloys by experimental observation and first-principles calculation

Journal Article


Abstract


  • The microstructural evolution of primary Mg2Si in Al–20%Mg2Si with Al–3%P master alloy was observed by scanning electron microscope. And the interfacial properties of AlP/Mg2Si interface were investigated using first-principles calculations. The calculation results show that AlP(1 0 0)/Mg2Si(2 1 1) and AlP(3 3 1)/Mg2Si(1 1 0) interfaces can form steadily. P-terminated AlP(1 0 0)/Mg2Si(2 1 1) interface with the largest work of adhesion (4.13 J/m2) is theoretically the most stable. The interfacial electronic structure reveals that there are covalent Si–Al, Si–P and Mg–P bonds existing between AlP and Mg2Si slabs. Due to the AlP particles as effective heterogeneous nucleus of Mg2Si, primary Mg2Si particles change from dendrite to octahedron/truncated octahedron, and their sizes decrease to ∼20 μm.

Publication Date


  • 2018

Citation


  • Sun, J., Li, C., Liu, X., Yu, L., Li, H., & Liu, Y. (2018). Investigation on AlP as the heterogeneous nucleus of Mg2Si in Al–Mg2Si alloys by experimental observation and first-principles calculation. Results in Physics, 8, 146-152. doi:10.1016/j.rinp.2017.11.025

Scopus Eid


  • 2-s2.0-85037332877

Web Of Science Accession Number


Start Page


  • 146

End Page


  • 152

Volume


  • 8

Abstract


  • The microstructural evolution of primary Mg2Si in Al–20%Mg2Si with Al–3%P master alloy was observed by scanning electron microscope. And the interfacial properties of AlP/Mg2Si interface were investigated using first-principles calculations. The calculation results show that AlP(1 0 0)/Mg2Si(2 1 1) and AlP(3 3 1)/Mg2Si(1 1 0) interfaces can form steadily. P-terminated AlP(1 0 0)/Mg2Si(2 1 1) interface with the largest work of adhesion (4.13 J/m2) is theoretically the most stable. The interfacial electronic structure reveals that there are covalent Si–Al, Si–P and Mg–P bonds existing between AlP and Mg2Si slabs. Due to the AlP particles as effective heterogeneous nucleus of Mg2Si, primary Mg2Si particles change from dendrite to octahedron/truncated octahedron, and their sizes decrease to ∼20 μm.

Publication Date


  • 2018

Citation


  • Sun, J., Li, C., Liu, X., Yu, L., Li, H., & Liu, Y. (2018). Investigation on AlP as the heterogeneous nucleus of Mg2Si in Al–Mg2Si alloys by experimental observation and first-principles calculation. Results in Physics, 8, 146-152. doi:10.1016/j.rinp.2017.11.025

Scopus Eid


  • 2-s2.0-85037332877

Web Of Science Accession Number


Start Page


  • 146

End Page


  • 152

Volume


  • 8