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  The rise of computational techniques in atom probe microscopy

Ceguerra, A. V., Breen, A. J., Stephenson, L., Felfer, P. J., Araullo-Peters, V. J., Liddicoat, P. V., et al. (2013). The rise of computational techniques in atom probe microscopy. Current Opinion in Solid State and Materials Science, 17(5), 224-235. doi:10.1016/j.cossms.2013.09.006.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-D52C-E Version Permalink: http://hdl.handle.net/21.11116/0000-0001-D52D-D
Genre: Journal Article

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 Creators:
Ceguerra, Anna Vallarta1, 2, Author              
Breen, Andrew J.2, 3, Author              
Stephenson, Leigh4, 5, Author              
Felfer, Peter J.6, 7, Author              
Araullo-Peters, Vicente J.8, 9, Author              
Liddicoat, Peter V.8, 9, Author              
Cui, Xiang Yuan4, 10, Author              
Yao, Lan11, Author              
Haley, Daniel12, Author              
Moody, Michael P.13, Author              
Gault, Baptiste14, Author              
Cairney, Julie Marie15, 16, Author              
Ringer, Simon P.1, 2, Author              
Affiliations:
1Australian Centre for Microscopy and Microanalysis, School of Aerospace, Mechatronic and Mechanical Engineering, University of Sydney, NSW 2006, Australia, ou_persistent22              
2School of Aerospace, Mechanical and Mechatronic Engineering, University of Sydney, NSW, Australia, ou_persistent22              
3Australian Centre for Microscopy and Microanalysis, University of Sydney, NSW, Australia, ou_persistent22              
4Australian Centre for Microscopy & Microanalysis, The University of Sydney, NSW 2006, Australia, persistent22              
5School of Aerospace, Mechanical & Mechatronic Engineering, The University of Sydney, NSW 2006, Australia, persistent22              
6AMME and Australian Centre for Microscopy and Microanalysis, The University of Sydney, Sydney, New South Wales 2006, Australia, persistent22              
7School of Aerospace, Mechanical, Mechatronic Engineering, The University of Sydney, NSW, Australia, persistent22              
8Australian Centre for Microscopy and Microanalysis, University of Sydney, Madsen Building F09, NSW 2006, Australia, persistent22              
9School of Aerospace, Mechanical and Mechatronic Engineering, University of Sydney, NSW 2006, Australia, persistent22              
10School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, NSW 2006, Australia, persistent22              
11Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA, persistent22              
12Microstructure Physics and Alloy Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863381              
13Department of Materials, University of Oxford, Parks Road, Oxford OX13PH, UK, ou_persistent22              
14Department of Materials, University of Oxford, Parks Road, Oxford, UK, ou_persistent22              
15Australian Centre for Microscopy and Microanalysis, The University of Sydney, NSW 2006, Australia, ou_persistent22              
16School of Aerospace Mechanical and Mechatronic Engineering, The University of Sydney, NSW 2006, Australia, ou_persistent22              

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Free keywords: Atom probe microscopies; Atom probe tomography; Computational materials science; Electronic laboratory notebook; Instrumentation parameters; Materials informatics; Microstructural features; Microstructure-property relationships, Algorithms; Data mining; Materials properties; Materials science; Microstructural evolution; Probes, Atoms
 Abstract: Much effort has been devoted to the development of computational techniques in atom probe microscopy over the past decade. There have been several drivers for this effort. Firstly, there has been effort devoted to addressing the challenges of discerning information from the increasingly large size of the data, and capturing the opportunities that this large data presents. Secondly, there has been significant new effort devoted to the simulation of atom probe data so that pristine datasets that contain microstructural features of increasing complexity can be generated in-silico, and subjected to complex data-mining algorithms. This has enabled the benchmarking of various algorithms, guided the setting of parameters for particular analyses, and exposed the effects of instrumentation parameters such as detector efficiency and aberrations in ionic flight path. The authors are especially interested in the prospects of converging atomic-scale microscopy with atomic-scale materials modelling via first principles approaches. This involves excising parts of the APM data and using these as super-cell inputs to calculations of materials properties via density functional theory. It is our opinion that this represents a major advance for materials science because it enables microscopy to advance microstructure-property relationships to the direct mapping of such relationships based on many-body interactions. As such, this approach has great potential for materials design and development. The final part of this paper focuses on how cloud-based computing represents an exciting frontier of the computational aspects of atom probe microscopy. We discuss the opportunities and the barriers for conducting new materials science through the analysis and visualisation of atom probe data via new generation tools that are cloud-based, and which are managed, curated and governed with significant user-community input and integrated with contemporary electronic laboratory notebook technology. © 2013 Published by Elsevier Ltd. All rights reserved.

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Language(s): eng - English
 Dates: 2013-10
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1016/j.cossms.2013.09.006
BibTex Citekey: Ceguerra2013224
 Degree: -

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Title: Current Opinion in Solid State and Materials Science
  Other : Curr. Opin. in Solid St. M.
Source Genre: Journal
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Publ. Info: London, UK : Elsevier
Pages: - Volume / Issue: 17 (5) Sequence Number: - Start / End Page: 224 - 235 Identifier: ISSN: 1359-0286
CoNE: /journals/resource/954925618126