Explainable Recommendation Engines to Predict Complex Intermetallics: Synthesis and Characterization of Gd₁₀RuCd₃, a...

Area of Science:

• Materials Science
• Computational Materials Science
• Nuclear Engineering

Background:

• The development of advanced neutron absorption materials is crucial for nuclear applications.
• Traditional methods for discovering new materials are often time-consuming and resource-intensive.
• Materials informatics and machine learning offer powerful tools for accelerating materials discovery.

Purpose of the Study:

• To develop and employ a recommendation engine based on materials informatics for identifying novel neutron absorption materials.
• To predict, synthesize, and experimentally validate a new ternary compound, Gd10RuCd3, within the RE10MCd3 series.
• To investigate the structural, thermal, and neutron absorption properties of the synthesized Gd10RuCd3.

Main Methods:

• Utilized a recommendation engine based on partial least-squares-discriminant analysis (PLS-DA) for crystallographic site preference classification.
• Employed three explainable methods (unrestricted, conservative, cluster) within the predictive framework.
• Performed high-temperature synthesis, X-ray diffraction (single-crystal and powder), transport property measurements, and density functional theory (DFT) analysis.

Main Results:

• Gd10RuCd3 was successfully predicted as a top candidate and experimentally synthesized.
• The synthesized material exhibits an unusually low thermal conductivity (5-7 W·m−1 K−1) and potential structural transitions between 600-800 °C.
• DFT analysis revealed a 0D electride phenomenon, and neutron cross-section calculations indicate Gd10RuCd3 is among the top 0.4% of neutron absorbers.

Conclusions:

• Gd10RuCd3 is a promising new neutron absorption material due to its high neutron absorption cross-section and low thermal conductivity.
• The developed materials informatics recommendation engine effectively predicted a novel material with desirable properties.
• The combination of negative thermal expansion and high mass absorption makes Gd10RuCd3 attractive for neutron absorption applications.