Multishell intermetallic onions by symmetrical configuration of ordered domains

Area of Science:

• Materials Science
• Nanotechnology
• Computational Chemistry

Background:

• Ordered domains are fundamental building blocks in materials science.
• Nanostructures offer unique properties due to their size and structure.
• Intermetallic compounds exhibit distinct atomic arrangements and properties.

Purpose of the Study:

• To explore the feasibility of constructing multishell intermetallic onions.
• To investigate the role of ordered domains and antiphase boundaries in nanostructure formation.
• To identify potential applications for these novel nanostructures, such as in catalysis.

Main Methods:

• Density-functional theory (DFT) calculations were employed to model nanostructure formation.
• Analysis of energy penalties associated with antiphase boundaries and surface energies.
• Exploration of alloy systems suitable for intermetallic onion synthesis.

Main Results:

• Demonstrated that energy penalties for antiphase boundaries can be smaller than surface energies in certain alloy systems.
• Showed the feasibility of preparing intermetallic onions through surface energy tuning.
• Identified unique surface atomic arrangements in the synthesized nanostructures.

Conclusions:

• Multishell intermetallic onions can be synthesized by symmetrically configuring ordered domains.
• Tuning surface energies is a viable strategy for creating these nanostructures.
• The unique surface properties of intermetallic onions present opportunities for developing advanced materials, including efficient catalysts.