Interface Nucleus Complementarity: An Iterative Process for the Discovery of Modular Intermetallics Guided by...

Area of Science:

• Materials Science
• Crystallography
• Solid-State Chemistry

Background:

• Discovering complex intermetallic structures is challenging.
• Modular assembly of intermetallics offers a promising route.
• An interface nucleus approach provides a framework for modular discovery.

Purpose of the Study:

• To develop and demonstrate an iterative process for discovering modular intermetallic structures.
• To utilize a novel chemical pressure-based metric for assessing structure compatibility.
• To identify new intermetallic compounds and structural motifs.

Main Methods:

• Proposal of geometric motifs as interface nuclei.
• Screening crystallographic databases for potential intergrowth partners.
• Assessment of structure compatibility using interface nucleus complementarity (INC).
• Iterative synthesis and analysis of promising structural combinations.

Main Results:

• Demonstration of an iterative discovery process for modular intermetallic structures.
• Successful synthesis of the intermetallic compound PrMg4.13Zn10.20.
• Identification of a new structural motif to guide future research cycles.

Conclusions:

• The interface nucleus approach is effective for discovering modular intermetallic structures.
• The INC metric provides a valuable tool for predicting structure assembly.
• This iterative process accelerates the discovery of novel materials.