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Updated: Dec 13, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
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A structural modeling approach to solid solutions based on the similar atomic environment.

Fuyang Tian1, De-Ye Lin2, Xingyu Gao3

  • 1Institute for Applied Physics, Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, University of Science and Technology Beijing, Beijing 100083, China.

The Journal of Chemical Physics
|July 28, 2020
PubMed
Summary
This summary is machine-generated.

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We introduce a novel Similar Atomic Environment (SAE) method for modeling solid solutions, enabling quantitative analysis of structural deviations. This approach enhances material performance by accurately predicting disordered and short-range order structures.

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.

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  • 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.