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

Moody,MP, Ceguerra,AV, Breen,AJ, Cui,XY, Gault,B, Stephenson,LT, Marceau,RK, Powles,RC and Ringer,SP 2014, Atomically resolved tomography to directly inform simulations for structure-property relationships, Nature communications, vol. 5, pp. 1-10, doi: 10.1038/ncomms6501.

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Title Atomically resolved tomography to directly inform simulations for structure-property relationships
Author(s) Moody,MP
Ceguerra,AV
Breen,AJ
Cui,XY
Gault,B
Stephenson,LT
Marceau,RKORCID iD for Marceau,RK orcid.org/0000-0003-3612-8762
Powles,RC
Ringer,SP
Journal name Nature communications
Volume number 5
Start page 1
End page 10
Publisher Nature Publishing Group
Place of publication London, England
Publication date 2014
ISSN 2041-1723
Summary 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.
Language eng
DOI 10.1038/ncomms6501
Field of Research 091207 Metals and Alloy Materials
020401 Condensed Matter Characterisation Technique Development
100712 Nanoscale Characterisation
Socio Economic Objective 970102 Expanding Knowledge in the Physical Sciences
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2014, Nature Publishing Group
Persistent URL http://hdl.handle.net/10536/DRO/DU:30068832

Document type: Journal Article
Collection: Institute for Frontier Materials
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