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Three-dimensional strain analysis is crucial for understanding how materials deform under stress, particularly in elastic, homogeneous materials. This method employs principal stress axes to simplify complex stress states into more understandable forms. Subjected to stress, a small cubic element within a material either expands or contracts along these axes, transforming into a rectangular parallelepiped. This transformation effectively illustrates the material's deformation. The principal...
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General Model for d-Center Prediction in Multi-Principal-Element Alloys.

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Predicting transition metal d-band centers is crucial for electrocatalysis. This study introduces a general model using local coordination to accurately estimate d-center values in complex alloys, aiding catalyst design.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Catalysis

Background:

  • The d-band center of transition metals is a critical descriptor for electrocatalysis.
  • Predicting d-band centers is challenging, especially for disordered multi-principal-element alloys (MPEAs).

Purpose of the Study:

  • To develop a general, physically interpretable model for predicting d-center values.
  • To enable accurate d-center estimation across diverse surfaces and compositions.

Main Methods:

  • Utilized cluster expansion theory principles to capture local coordination environments.
  • Developed a predictive model using 10,680 density functional theory (DFT)-relaxed slabs and over 1.2 million d-center values.
  • Investigated the impact of surface orientation, featurization schemes, and regression methods.

Main Results:

  • Achieved a mean absolute error (MAE) of approximately 0.09 eV for d-center prediction.
  • The model accurately estimates d-centers considering only first nearest-neighbor interactions.
  • Demonstrated the influence of various factors on model accuracy and generalizability.

Conclusions:

  • The developed model provides rapid and reliable d-center estimation for high-throughput screening and mechanistic interpretation in catalysis.
  • Model coefficients offer insights into MPEA surface electronic behavior for experimentalists and theorists.