ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Thermal desorption spectra from 3D materials

Date: 17.03.2015
Place: DPG Spring Meeting 2015, Berlin, Germany

Thomas Schablitzki
Jutta Rogal
Ralf Drautz

Temperature programmed desorption (TPD) is frequently used in surface science to characterise adsorption sites and reactions on surfaces. It can also be applied to bulk materials to study the trapping of solute atoms at point and extended defects, such as vacancies, grain boundaries or dislocations. Using a kinetic Monte Carlo (kMC) approach to simulate TPD spectra for surfaces has provided valuable information for the interpretation of the different contributions to the spectra. Here we simulate TPD spectra for bulk systems. The kMC Model consists of a 3D lattice with a surface and we include the effect of bulk diffusion on the TPD spectra. The effect of various defects on diffusion and the resulting desorption spectra are analysed.

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