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Updated: May 13, 2026

Atom Probe Tomography Analysis of Exsolved Mineral Phases
08:14

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Published on: October 25, 2019

A full-scale simulation approach for atom probe tomography.

Christian Oberdorfer1, Sebastian Manuel Eich, Guido Schmitz

  • 1Institute of Materials Physics, University of Münster, Wilhelm-Klemm-Str. 10, 48149 Münster, Germany. oberdorc@uni-muenster.de

Ultramicroscopy
|March 19, 2013
PubMed
Summary
This summary is machine-generated.

This study presents a new simulation model for atom probe tomography (APT) measurements. The versatile approach accurately reconstructs atomic structures and ion trajectories, revealing artifacts in defect simulations.

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Area of Science:

  • Materials Science
  • Computational Physics
  • Surface Science

Background:

  • Atom Probe Tomography (APT) is a powerful technique for 3D atomic-scale material analysis.
  • Accurate simulation of APT is crucial for interpreting experimental data and understanding reconstruction artifacts.
  • Existing simulation methods have limitations in handling complex structures and accurately modeling ion desorption.

Purpose of the Study:

  • To develop a versatile and accurate simulation approach for Atom Probe Tomography (APT) measurements.
  • To model the atomic structure and ion desorption sequence based on field-induced polarization forces.
  • To investigate reconstruction artifacts, particularly in materials with structural defects like grain boundaries.

Main Methods:

  • Utilizing a Voronoi cell partition of 3D space to represent atomic structure (Wigner-Seitz cells).
  • Employing an adaptive tetrahedral mesh for solving the Poisson equation across a wide range of length scales.
  • Computing full-length ion trajectories and determining atom desorption sequence based on polarization forces.

Main Results:

  • Demonstrated simulation of APT measurements for cubic lattices in <001>, <011>, and <111> orientations.
  • Successfully simulated APT measurements of complex crystalline/amorphous layer structures.
  • Revealed significant reconstruction artifacts in simulations of grain boundaries, even with uniform evaporation thresholds.

Conclusions:

  • The developed simulation approach offers a versatile tool for APT analysis, capable of modeling complex structures and defects.
  • Field-induced polarization forces are critical for accurately determining the sequence of desorbing atoms.
  • Simulations highlight the importance of considering structural defects to avoid misinterpretations in APT reconstructions.