Building a Library of Simulated Atom Probe Data for Different Crystal Structures and Tip Orientations Using TAPSim

Area of Science:

• Materials Science
• Computational Physics
• Data Science

Background:

• Atom Probe Tomography (APT) experiments generate complex detector hit maps.
• Interpreting low-density zone lines and poles in APT data can be challenging.
• Simulated datasets can aid in understanding experimental APT results.

Purpose of the Study:

• To create an open-source library of simulated field desorption maps.
• To facilitate the interpretation of experimental APT data.
• To provide the APT community with accessible simulated datasets and tools.

Main Methods:

• Simulated field evaporation of single-crystalline tips using TAPSim software.
• Randomly oriented lattices for face-centered cubic, body-centered cubic, and hexagonal-close-packed structures.
• Computational performance analysis of the simulation software.

Main Results:

• A comprehensive library of simulated field desorption maps was generated.
• Datasets cover various crystal structures and tip orientations.
• Identified key tasks for optimizing TAPSim's parallel efficiency.

Conclusions:

• The developed open-source library aids in interpreting APT low-density zone lines and poles.
• Publicly available datasets improve accessibility for the APT community.
• Recommendations for TAPSim optimization can enhance future simulations.