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Neural network kinetics for exploring diffusion multiplicity and chemical ordering in compositionally complex materials

Author

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  • Bin Xing

    (University of California
    University of California)

  • Timothy J. Rupert

    (University of California
    University of California)

  • Xiaoqing Pan

    (University of California
    University of California)

  • Penghui Cao

    (University of California
    University of California
    University of California)

Abstract

Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. The inherent chemical complexity in compositionally complex materials poses challenges for modeling atomic diffusion and the resulting formation of chemically ordered structures. Here, we introduce a neural network kinetics (NNK) scheme that predicts and simulates diffusion-induced chemical and structural evolution in complex concentrated chemical environments. The framework is grounded on efficient on-lattice structure and chemistry representation combined with artificial neural networks, enabling precise prediction of all path-dependent migration barriers and individual atom jumps. To demonstrate the method, we study the temperature-dependent local chemical ordering in a refractory NbMoTa alloy and reveal a critical temperature at which the B2 order reaches a maximum. The atomic jump randomness map exhibits the highest diffusion heterogeneity (multiplicity) in the vicinity of this characteristic temperature, which is closely related to chemical ordering and B2 structure formation. The scalable NNK framework provides a promising new avenue to exploring diffusion-related properties in the vast compositional space within which extraordinary properties are hidden.

Suggested Citation

  • Bin Xing & Timothy J. Rupert & Xiaoqing Pan & Penghui Cao, 2024. "Neural network kinetics for exploring diffusion multiplicity and chemical ordering in compositionally complex materials," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
  • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-47927-9
    DOI: 10.1038/s41467-024-47927-9
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    1. Ying Han & Hangman Chen & Yongwen Sun & Jian Liu & Shaolou Wei & Bijun Xie & Zhiyu Zhang & Yingxin Zhu & Meng Li & Judith Yang & Wen Chen & Penghui Cao & Yang Yang, 2024. "Ubiquitous short-range order in multi-principal element alloys," Nature Communications, Nature, vol. 15(1), pages 1-13, December.

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