Predicting the formation of single-phase high-entropy alloys using the tight-binding approximation

Area of Science:

• Materials Science
• Computational Materials Science
• Solid-State Physics

Background:

• High-entropy alloys (HEAs) are complex materials with potential for superior properties.
• Efficiently predicting single-phase HEAs is computationally challenging due to their vast compositional space and disordered nature.
• Existing methods struggle to accurately describe the electronic structure of these disordered systems.

Purpose of the Study:

• To introduce a novel descriptor for predicting single-phase HEAs.
• To develop an efficient computational approach for screening HEAs.
• To explore the electronic structure and phase stability of transition metal HEAs.

Main Methods:

• Utilizing the tight-binding approximation in real space with the recursion and Lanczos algorithms.
• Introducing the standard deviation (σ) of binding energy in disordered clusters as a key descriptor.
• Applying the developed formalism to transition metal high-entropy alloys.

Main Results:

• The standard deviation (σ) of binding energy effectively captures the transition from ordered to disordered systems.
• Calculated σ values for transition HEAs range from 0.1-1.0 eV/atom and correlate with critical temperatures.
• Lower σ values indicate a higher propensity for forming single-phase HEAs, identifying new potential single-phase alloys.

Conclusions:

• The proposed tight-binding approach and binding energy standard deviation descriptor offer an efficient screening method for single-phase HEAs.
• This method successfully predicts the likelihood of single-phase formation in complex alloy systems.
• The findings pave the way for accelerated discovery of novel high-performance high-entropy alloys.