TDS Simulator: A MATLAB App to model temperature-programmed hydrogen desorption

Area of Science:

• Materials Science
• Computational Modeling
• Surface Science

Background:

• Thermal Desorption Spectroscopy (TDS) is crucial for understanding hydrogen-material interactions.
• Interpreting TDS experimental data requires sophisticated post-processing tools.
• Existing methods lack comprehensive simulation and inverse calibration capabilities for hydrogen transport models.

Purpose of the Study:

• Introduce TDS Simulator, a novel software tool for simulating and analyzing TDS experiments.
• Provide a user-friendly platform for modeling hydrogen diffusion and trapping in materials.
• Enable automated characterization of hydrogen trap properties from experimental data.

Main Methods:

• Developed a MATLAB App implementing primary hydrogen diffusion and trapping models (Oriani, McNabb-Foster).
• Integrated functionality for simulating TDS curves with arbitrary material and trap parameters.
• Incorporated an inverse calibration tool for automated determination of trap density and binding energy.

Main Results:

• TDS Simulator successfully models TDS curves and validates against literature data.
• The software provides automatic estimation of hydrogen trap characteristics from experimental data.
• Extensive validation confirms the accuracy and reliability of the simulation outputs.

Conclusions:

• TDS Simulator offers an efficient and straightforward method for characterizing hydrogen-material interactions.
• The tool facilitates material development for applications like nuclear fusion and the hydrogen economy.
• Freely available MATLAB App with a GUI promotes accessibility and widespread community use.