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

Moody, Michael P.; Ceguerra, Anna V.; Breen, Andrew J.; Cui, Xiangyuan; Gault, Baptiste; Stephenson, Leigh T.; Marceau, Ross K. W.; Powles, Rebecca C.; Ringer, Simon P.

doi:10.1038/ncomms6501

Cited by 62 publications

(47 citation statements)

References 51 publications

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“…For samples consisting primarily of a single chemical element, such as dilute metal alloys or doped semiconductors, it is often possible to resolve atomic planes in the reconstructed atom maps. Such samples can be used to define reasonable metrics for the spatial resolution, which has been shown to be small as 0.02 nm in the z ‐direction, and 0.4 nm in the lateral dimensions (Gault et al , , Moody et al , Wallace et al ). Visualisation of atomic planes is reliant on ordered field evaporation of individual atoms from crystalline surfaces.…”

Section: Performance and Optimisationsmentioning

confidence: 99%

Atom Probe Tomography: Development and Application to the Geosciences

Reddy

Saxey

Rickard

et al. 2020

Geostandard Geoanalytic Res

110

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Atom probe tomography (APT) is an analytical technique that provides quantitative three‐dimensional elemental and isotopic analyses at sub‐nanometre resolution across the whole periodic table. Although developed and mostly used in the materials science and semiconductor fields, recent years have seen increasing development and application in the geoscience and planetary science disciplines. Atom probe studies demonstrate compositional complexity at the nanoscale and provide fundamental new insights into the atom‐scale mechanisms taking place in minerals over geological time. Here, we provide an overview of APT, including the historical development and technical aspects of the instrumentation, and the fundamentals of data acquisition, data processing and data reconstruction. We also review previous studies and highlight the potential future applications of nanoscale geochemical studies of natural materials.

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Section: Performance and Optimisationsmentioning

confidence: 99%

Atom Probe Tomography: Development and Application to the Geosciences

Reddy

Saxey

Rickard

et al. 2020

Geostandard Geoanalytic Res

110

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“…With the availability of advanced sample generation techniques and tools [18,19], there is now an impetus towards the inclusion of more realistic microstructures in simulations, and this has led to the new class of experimentally-informed atomistic simulations [17,20]. This synergy between experiments and simulations is indeed necessary to validate and verify multiscale modeling techniques, which have become almost incomparable in the level of detail and the amount of data generated [21].…”

Section: Introductionmentioning

confidence: 99%

Idealized vs. Realistic Microstructures: An Atomistic Simulation Case Study on γ/γ′ Microstructures

Prakash

Bitzek

2017

Materials

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Single-crystal Ni-base superalloys, consisting of a two-phase γ/γ′ microstructure, retain high strengths at elevated temperatures and are key materials for high temperature applications, like, e.g., turbine blades of aircraft engines. The lattice misfit between the γ and γ′ phases results in internal stresses, which significantly influence the deformation and creep behavior of the material. Large-scale atomistic simulations that are often used to enhance our understanding of the deformation mechanisms in such materials must accurately account for such misfit stresses. In this work, we compare the internal stresses in both idealized and experimentally-informed, i.e., more realistic, γ/γ′ microstructures. The idealized samples are generated by assuming, as is frequently done, a periodic arrangement of cube-shaped γ′ particles with planar γ/γ′ interfaces. The experimentally-informed samples are generated from two different sources to produce three different samples—the scanning electron microscopy micrograph-informed quasi-2D atomistic sample and atom probe tomography-informed stoichiometric and non-stoichiometric atomistic samples. Additionally, we compare the stress state of an idealized embedded cube microstructure with finite element simulations incorporating 3D periodic boundary conditions. Subsequently, we study the influence of the resulting stress state on the evolution of dislocation loops in the different samples. The results show that the stresses in the atomistic and finite element simulations are almost identical. Furthermore, quasi-2D boundary conditions lead to a significantly different stress state and, consequently, different evolution of the dislocation loop, when compared to samples with fully 3D boundary conditions.

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“…Lattice rectification uses crystallographic information from the APT data reconstruction to restore the lattice-specific atomic configuration of the original specimen [63,10,142]. Again, to assess the feasibility of this method, it was applied to the simulated DO 3 crystal data, having "atom probe-like" spatial noise and detector efficiency.…”

Section: Short-range Ordermentioning

confidence: 99%

Mining information from atom probe data

et al. 2015

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Whilst atom probe tomography (APT) is a powerful technique with the capacity to gather information containing hundreds of millions of atoms from a single specimen, the ability to effectively use this information creates significant challenges. The main technological bottleneck lies in handling the extremely large amounts of data on spatial-chemical correlations, as well as developing new quantitative computational foundations for image reconstruction that target critical and transformative problems in materials science. The power to explore materials at the atomic scale with the extraordinary level of sensitivity of detection offered by atom probe tomography has not been not fully harnessed due to the challenges of dealing with missing, sparse and often noisy data. Hence there is a profound need to couple the analytical tools to deal with the data challenges with the experimental issues associated with this instrument. In this paper we provide a summary of some key issues associated with the challenges, and solutions to extract or "mine" fundamental materials science information from that data.

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

Cited by 62 publications

References 51 publications

Atom Probe Tomography: Development and Application to the Geosciences

Atom Probe Tomography: Development and Application to the Geosciences

Idealized vs. Realistic Microstructures: An Atomistic Simulation Case Study on γ/γ′ Microstructures

Mining information from atom probe data

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