Favored composition design and atomic structure characterization for ternary Al-Cu-Y metallic glasses via proposed...

Area of Science:

• Materials Science
• Computational Materials Science
• Alloy Design

Background:

• Metallic glasses offer unique properties but their formation is often challenging.
• Predicting glass formation ability (GFA) is crucial for alloy development.
• The Al-Cu-Y system is a candidate for novel metallic glass applications.

Purpose of the Study:

• To develop a realistic interatomic potential for the Al-Cu-Y system.
• To predict the composition region favoring metallic glass formation.
• To correlate amorphization driving force with practical glass forming ability.

Main Methods:

• Construction of a new interatomic potential for Al-Cu-Y.
• Atomistic simulations to predict energetically favored composition regions.
• Calculation of amorphization driving force for alloys.
• Structural analysis of medium-range order.

Main Results:

• A hexagonal composition region favoring metallic glass formation was predicted.
• The optimal stoichiometry for the most stable metallic glass was identified as Al74Cu14Y12.
• Experimental observations validated the simulation predictions.
• Addition of Y was shown to enhance GFA by modifying short- and medium-range atomic packing.

Conclusions:

• The developed interatomic potential and simulation approach accurately predict metallic glass formation in Al-Cu-Y alloys.
• The study provides a quantitative measure of glass formation ability and identifies an optimal alloy composition.
• Understanding the role of Y in atomic structure provides insights for designing high-performance metallic glasses.