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

Michael P. Moody (), Anna V. Ceguerra, Andrew J. Breen, Xiang Yuan Cui, Baptiste Gault, Leigh T. Stephenson, Ross K. W. Marceau, Rebecca C. Powles and Simon P. Ringer
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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

Nature Communications, 2014, vol. 5, issue 1, 1-10

Abstract: 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.

Date: 2014
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DOI: 10.1038/ncomms6501

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