A structural modeling approach to solid solutions based on the similar atomic environment

Area of Science:

• Materials Science
• Computational Materials Science
• Solid-State Chemistry

Background:

• Solid solutions are crucial for enhancing material properties.
• Accurate structural modeling is essential for predicting material performance.
• Existing methods may have limitations in describing complex solid-solution structures.

Purpose of the Study:

• To develop a new structural modeling approach for solid solutions based on the Similar Atomic Environment (SAE).
• To quantitatively describe configurational deviations from ideal disordered or short-range order (SRO) solid-solution structures.
• To enhance the practicality and applicability of solid-solution modeling.

Main Methods:

• Development of a similarity function to quantify configurational deviation using atom clusters.
• Formulation of solid-solution structural modeling as a minimization problem in configuration space.
• Cross-validation with the Special Quasi-Random Structure (SQS) method.

Main Results:

• The SAE method was successfully applied to quinary CoCrFeMnNi high-entropy alloys, binary Ta-W alloys, and ternary CoCrNi medium-entropy alloys with SRO.
• The approach demonstrated quantitative description of configurational deviations for various solid-solution types.
• Combined with ab initio calculations, the method allowed investigation of structural properties and comparison with experimental data.

Conclusions:

• The Similar Atomic Environment (SAE) method provides a practical and quantitative approach for modeling solid solutions.
• This method facilitates the understanding and prediction of structural properties in complex alloys, including those with short-range order.
• The SAE approach offers a valuable tool for materials design and performance enhancement.