title: Restoring the lattice of Si-based atom probe reconstructions for enhanced information on dopant positioning.
abstract: The following manuscript presents a novel approach for creating lattice based models of Sb-doped Si directly from atom probe reconstructions for the purposes of improving information on dopant positioning and directly informing quantum mechanics based materials modeling approaches. Sophisticated crystallographic analysis techniques are used to detect latent crystal structure within the atom probe reconstructions with unprecedented accuracy. A distortion correction algorithm is then developed to precisely calibrate the detected crystal structure to the theoretically known diamond cubic lattice. The reconstructed atoms are then positioned on their most likely lattice positions. Simulations are then used to determine the accuracy of such an approach and show that improvements to short-range order measurements are possible for noise levels and detector efficiencies comparable with experimentally collected atom probe data.
authors.affiliation: School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, NSW 2006, Australia; The Australian Centre for Microscopy and Microanalysis, The University of Sydney, NSW 2006, Australia. Electronic address: andrew.breen@sydney.edu.au.
authors.forename: Andrew J
authors.initials: AJ
authors.lastname: Breen
authors.affiliation: Department of Materials, University of Oxford, Parks Road, OX1 3PH Oxford, UK.
authors.forename: Michael P
authors.initials: MP
authors.lastname: Moody
authors.affiliation: School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, NSW 2006, Australia; The Australian Centre for Microscopy and Microanalysis, The University of Sydney, NSW 2006, Australia.
authors.forename: Anna V
authors.initials: AV
authors.lastname: Ceguerra
authors.affiliation: Department of Materials, University of Oxford, Parks Road, OX1 3PH Oxford, UK.
authors.forename: Baptiste
authors.initials: B
authors.lastname: Gault
authors.affiliation: Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI 48109-2136, USA.
authors.forename: Vicente J
authors.initials: VJ
authors.lastname: Araullo-Peters
authors.affiliation: School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, NSW 2006, Australia; The Australian Centre for Microscopy and Microanalysis, The University of Sydney, NSW 2006, Australia. Electronic address: simon.ringer@sydney.edu.au.
authors.forename: Simon P
authors.initials: SP
authors.lastname: Ringer
keywords: Atom probe reconstruction; Atom probe tomography; Crystallography; Dopant positioning; Lattice rectification