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A kinetic Monte Carlo approach to diffusion-controlled thermal desorption spectroscopy

Atomistic simulations of thermal desorption spectra for effusion from bulk materials to characterize binding or trapping sites are a challenging task as large system sizes as well as extended time scales are required. Here, we introduce an approach where we combine kinetic Monte Carlo with an analyt...

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Dades bibliogràfiques
Publicat a:Philos Trans A Math Phys Eng Sci
Autors principals: Schablitzki, T., Rogal, J., Drautz, R.
Format: Artigo
Idioma:Inglês
Publicat: The Royal Society Publishing 2017
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC5468722/
https://ncbi.nlm.nih.gov/pubmed/28607184
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1098/rsta.2016.0404
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