title: Atomically resolved tomography to directly inform simulations for structure-property relationships.
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.
authors.affiliation: Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, UK.
authors.forename: Michael P
authors.initials: MP
authors.lastname: Moody
authors.affiliation: Australian Centre for Microscopy and Microanalysis, School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, Sydney, New South Wales 2006, Australia.
authors.forename: Anna V
authors.initials: AV
authors.lastname: Ceguerra
authors.affiliation: Australian Centre for Microscopy and Microanalysis, School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, Sydney, New South Wales 2006, Australia.
authors.forename: Andrew J
authors.initials: AJ
authors.lastname: Breen
authors.affiliation: Australian Centre for Microscopy and Microanalysis, School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, Sydney, New South Wales 2006, Australia.
authors.forename: Xiang Yuan
authors.initials: XY
authors.lastname: Cui
authors.affiliation: Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, UK.
authors.forename: Baptiste
authors.initials: B
authors.lastname: Gault
authors.affiliation: Australian Centre for Microscopy and Microanalysis, School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, Sydney, New South Wales 2006, Australia.
authors.forename: Leigh T
authors.initials: LT
authors.lastname: Stephenson
authors.affiliation: Institute for Frontier Materials, Deakin University, Geelong, Victoria 3216, Australia.
authors.forename: Ross K W
authors.initials: RK
authors.lastname: Marceau
authors.affiliation: Australian Centre for Microscopy and Microanalysis, School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, Sydney, New South Wales 2006, Australia.
authors.forename: Rebecca C
authors.initials: RC
authors.lastname: Powles
authors.affiliation: Australian Centre for Microscopy and Microanalysis, School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, Sydney, New South Wales 2006, Australia.
authors.forename: Simon P
authors.initials: SP
authors.lastname: Ringer