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Atom Probe Tomography Analysis of Exsolved Mineral Phases
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Quantification of evaporation induced error in atom probe tomography using molecular dynamics simulation.

Shu Jian Chen1, Xupei Yao1, Changxi Zheng1

  • 1Department of Civil Engineering, Monash University, Clayton, VIC 3800, Australia.

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|June 25, 2017
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Atom probe tomography simulations reveal that thermal vibrations and collisions displace atoms on the surface. Controlling surface ion density is crucial for minimizing errors in atom probe evaporation processes.

Keywords:
AluminumAtom probeEvaporationMolecular dynamicsReconstruction

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Area of Science:

  • Materials Science
  • Surface Science
  • Computational Physics

Background:

  • Atom probe tomography (APT) is a powerful technique for 3D atomic-scale material analysis.
  • Accurate reconstruction of atomic positions is critical for reliable APT results.
  • Understanding atom dynamics during the evaporation process is essential for improving APT accuracy.

Purpose of the Study:

  • To investigate atomic displacements at the atom probe surface using non-equilibrium molecular dynamics simulations.
  • To quantify the impact of thermal vibrations and inter-atomic collisions on atom positions before ionization.
  • To determine the relationship between surface ion density and reconstruction errors in APT.

Main Methods:

  • Non-equilibrium molecular dynamics (NEMD) simulations were employed to model atom behavior at the APT surface.
  • Five objective functions were utilized to quantify simulation errors.
  • Simulations analyzed atomic displacements caused by thermal vibration and collision events.

Main Results:

  • Thermal vibrations displaced atoms up to 1 Å, while collisions caused displacements up to 25 Å.
  • Average atom displacements ranged from 0.2 to 0.5 Å, with 9-17% of atoms affected by collisions.
  • Reconstruction errors increased from 0.3-0.5 Å to 8-10 Å with increasing ion generation rates (up to 1.5 ions/nm² per pulse).

Conclusions:

  • Atomic displacements due to thermal vibration and collisions significantly impact APT accuracy.
  • Ion-ion repulsion and collision effects lead to discrepancies between pre-ionized and back-calculated atomic positions.
  • Controlling surface ion density during the evaporation pulse is vital for minimizing reconstruction errors in atom probe tomography.