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Atomically resolved tomography to directly inform simulations for structure–property relationships

Author

Listed:
  • Michael P. Moody

    (University of Oxford)

  • Anna V. Ceguerra

    (Australian Centre for Microscopy and Microanalysis, School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney)

  • Andrew J. Breen

    (Australian Centre for Microscopy and Microanalysis, School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney)

  • Xiang Yuan Cui

    (Australian Centre for Microscopy and Microanalysis, School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney)

  • Baptiste Gault

    (University of Oxford)

  • Leigh T. Stephenson

    (Australian Centre for Microscopy and Microanalysis, School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney)

  • Ross K. W. Marceau

    (Institute for Frontier Materials, Deakin University)

  • Rebecca C. Powles

    (Australian Centre for Microscopy and Microanalysis, School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney)

  • Simon P. Ringer

    (Australian Centre for Microscopy and Microanalysis, School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney)

Abstract

Microscopy encompasses a wide variety of forms and scales. So too does the array of simulation techniques developed that correlate to and build upon microstructural information. Nevertheless, a true nexus between microscopy and atomistic simulations is lacking. Atom probe has emerged as a potential means of achieving this goal. Atom probe generates three-dimensional atomistic images in a format almost identical to many atomistic simulations. However, this data is imperfect, preventing input into computational algorithms to predict material properties. Here we describe a methodology to overcome these limitations, based on a hybrid data format, blending atom probe and predictive Monte Carlo simulations. We create atomically complete and lattice-bound models of material specimens. This hybrid data can then be used as direct input into density functional theory simulations to calculate local energetics and elastic properties. This research demonstrates the role that atom probe combined with theoretical approaches can play in modern materials engineering.

Suggested Citation

  • Michael P. Moody & Anna V. Ceguerra & Andrew J. Breen & Xiang Yuan Cui & Baptiste Gault & Leigh T. Stephenson & Ross K. W. Marceau & Rebecca C. Powles & Simon P. Ringer, 2014. "Atomically resolved tomography to directly inform simulations for structure–property relationships," Nature Communications, Nature, vol. 5(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:5:y:2014:i:1:d:10.1038_ncomms6501
    DOI: 10.1038/ncomms6501
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    Cited by:

    1. Shenghua Wu & Hanne S. Soreide & Bin Chen & Jianjun Bian & Chong Yang & Chunan Li & Peng Zhang & Pengming Cheng & Jinyu Zhang & Yong Peng & Gang Liu & Yanjun Li & Hans J. Roven & Jun Sun, 2022. "Freezing solute atoms in nanograined aluminum alloys via high-density vacancies," Nature Communications, Nature, vol. 13(1), pages 1-11, December.
    2. Yue Li & Ye Wei & Zhangwei Wang & Xiaochun Liu & Timoteo Colnaghi & Liuliu Han & Ziyuan Rao & Xuyang Zhou & Liam Huber & Raynol Dsouza & Yilun Gong & Jörg Neugebauer & Andreas Marek & Markus Rampp & S, 2023. "Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography," Nature Communications, Nature, vol. 14(1), pages 1-11, December.

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