Simulation Tools for Atom Probe Tomography

A Path For Diagnosis and Treatment of Image Degradation

Francois Vurpillot, Stefan Parviainen, Flyura Djurabekova, David Zanuttini, Benoit Gervais

Research output: Contribution to journalReview ArticleScientificpeer-review

Abstract

The ideal picture of a near-perfect 3D microscope often presented regarding Atom Probe Tomography faces several issues. These issues degrade the metrological performance of the instrument and find their roots in the phenomena acting at the atomic to the mesoscopic level in the vicinity of the surface of a field emitter. From the field evaporation process at the atomic scale, to the macroscopic scale of the instrument, the path to model the imaging process and to develop more accurate and reliable reconstruction algorithms is not a single lane road. This paper focused on the numerical methods used to understand, treat, and potentially heal imaging issues commonly affecting the data in atom probe experiments. A lot of room for improvement exists in solving accuracy problems observed in complex materials by means of purely electrostatic models describing the image formation in a classical approach. Looking at the sample at the atomic scale, the phenomena perturbing the imaging process are subtle. An examination of atomic scale modifications of the sample surface in the presence of a high surface electric field is therefore mandatory. Atomic scale molecular dynamic models integrating the influence of the high surface electric are being developed with this aim. It is also demonstrated that the complex behavior of atoms and molecules in high fields, and consequences on collected data, can be understood through the use of accurate ab-initio models modified to include the impact of the extreme surface electric field.

Original languageEnglish
JournalMaterials Characterization
Volume146
Pages (from-to)336-346
Number of pages11
ISSN1044-5803
DOIs
Publication statusPublished - Dec 2018
MoE publication typeA2 Review article in a scientific journal

Fields of Science

  • 114 Physical sciences
  • Atom Probe Tomography, APT
  • Computer atomistic simulations
  • High electric field effects
  • Atom probe tomography
  • Modeling approaches
  • Molecular dynamic
  • Ab-initio
  • Nano-metrology
  • FIELD EVAPORATION BEHAVIOR
  • MICROSCOPY
  • RECONSTRUCTION
  • RESOLUTION
  • EVOLUTION
  • EVENTS
  • PHASE

Cite this

Vurpillot, Francois ; Parviainen, Stefan ; Djurabekova, Flyura ; Zanuttini, David ; Gervais, Benoit. / Simulation Tools for Atom Probe Tomography : A Path For Diagnosis and Treatment of Image Degradation. In: Materials Characterization. 2018 ; Vol. 146. pp. 336-346.
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abstract = "The ideal picture of a near-perfect 3D microscope often presented regarding Atom Probe Tomography faces several issues. These issues degrade the metrological performance of the instrument and find their roots in the phenomena acting at the atomic to the mesoscopic level in the vicinity of the surface of a field emitter. From the field evaporation process at the atomic scale, to the macroscopic scale of the instrument, the path to model the imaging process and to develop more accurate and reliable reconstruction algorithms is not a single lane road. This paper focused on the numerical methods used to understand, treat, and potentially heal imaging issues commonly affecting the data in atom probe experiments. A lot of room for improvement exists in solving accuracy problems observed in complex materials by means of purely electrostatic models describing the image formation in a classical approach. Looking at the sample at the atomic scale, the phenomena perturbing the imaging process are subtle. An examination of atomic scale modifications of the sample surface in the presence of a high surface electric field is therefore mandatory. Atomic scale molecular dynamic models integrating the influence of the high surface electric are being developed with this aim. It is also demonstrated that the complex behavior of atoms and molecules in high fields, and consequences on collected data, can be understood through the use of accurate ab-initio models modified to include the impact of the extreme surface electric field.",
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author = "Francois Vurpillot and Stefan Parviainen and Flyura Djurabekova and David Zanuttini and Benoit Gervais",
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Simulation Tools for Atom Probe Tomography : A Path For Diagnosis and Treatment of Image Degradation. / Vurpillot, Francois; Parviainen, Stefan; Djurabekova, Flyura; Zanuttini, David; Gervais, Benoit.

In: Materials Characterization, Vol. 146, 12.2018, p. 336-346.

Research output: Contribution to journalReview ArticleScientificpeer-review

TY - JOUR

T1 - Simulation Tools for Atom Probe Tomography

T2 - A Path For Diagnosis and Treatment of Image Degradation

AU - Vurpillot, Francois

AU - Parviainen, Stefan

AU - Djurabekova, Flyura

AU - Zanuttini, David

AU - Gervais, Benoit

PY - 2018/12

Y1 - 2018/12

N2 - The ideal picture of a near-perfect 3D microscope often presented regarding Atom Probe Tomography faces several issues. These issues degrade the metrological performance of the instrument and find their roots in the phenomena acting at the atomic to the mesoscopic level in the vicinity of the surface of a field emitter. From the field evaporation process at the atomic scale, to the macroscopic scale of the instrument, the path to model the imaging process and to develop more accurate and reliable reconstruction algorithms is not a single lane road. This paper focused on the numerical methods used to understand, treat, and potentially heal imaging issues commonly affecting the data in atom probe experiments. A lot of room for improvement exists in solving accuracy problems observed in complex materials by means of purely electrostatic models describing the image formation in a classical approach. Looking at the sample at the atomic scale, the phenomena perturbing the imaging process are subtle. An examination of atomic scale modifications of the sample surface in the presence of a high surface electric field is therefore mandatory. Atomic scale molecular dynamic models integrating the influence of the high surface electric are being developed with this aim. It is also demonstrated that the complex behavior of atoms and molecules in high fields, and consequences on collected data, can be understood through the use of accurate ab-initio models modified to include the impact of the extreme surface electric field.

AB - The ideal picture of a near-perfect 3D microscope often presented regarding Atom Probe Tomography faces several issues. These issues degrade the metrological performance of the instrument and find their roots in the phenomena acting at the atomic to the mesoscopic level in the vicinity of the surface of a field emitter. From the field evaporation process at the atomic scale, to the macroscopic scale of the instrument, the path to model the imaging process and to develop more accurate and reliable reconstruction algorithms is not a single lane road. This paper focused on the numerical methods used to understand, treat, and potentially heal imaging issues commonly affecting the data in atom probe experiments. A lot of room for improvement exists in solving accuracy problems observed in complex materials by means of purely electrostatic models describing the image formation in a classical approach. Looking at the sample at the atomic scale, the phenomena perturbing the imaging process are subtle. An examination of atomic scale modifications of the sample surface in the presence of a high surface electric field is therefore mandatory. Atomic scale molecular dynamic models integrating the influence of the high surface electric are being developed with this aim. It is also demonstrated that the complex behavior of atoms and molecules in high fields, and consequences on collected data, can be understood through the use of accurate ab-initio models modified to include the impact of the extreme surface electric field.

KW - 114 Physical sciences

KW - Atom Probe Tomography, APT

KW - Computer atomistic simulations

KW - High electric field effects

KW - Atom probe tomography

KW - Modeling approaches

KW - Molecular dynamic

KW - Ab-initio

KW - Nano-metrology

KW - FIELD EVAPORATION BEHAVIOR

KW - MICROSCOPY

KW - RECONSTRUCTION

KW - RESOLUTION

KW - EVOLUTION

KW - EVENTS

KW - PHASE

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DO - 10.1016/j.matchar.2018.04.024

M3 - Review Article

VL - 146

SP - 336

EP - 346

JO - Materials Characterization

JF - Materials Characterization

SN - 1044-5803

ER -