CADiff – the inter and reactive diffusion simulation tool
Bartłomiej Wierzba1
, Maciej Pietrzyk2
, Marek Danielewski1
1Interdisciplinary Centre for Materials Modelling, Faculty of Materials Science and Ceramics. 2AGH University of Science and Technology, Al. Mickiewicza 30, 30-059 Kraków, Poland.
DOI:
https://doi.org/10.7494/cmms.2008.1.0186
Abstract:
The CADiff software is presented in the paper. The method based on the extended Darken and Wagner models, allows to simulate the inter and reactive diffusion processes. The diffusion fluxes are defined in the volume fixed reference frame. The Darken method is extended to include the non ideal alloys showing different partial molar volumes and boundary conditions taking into account both the diffusion and the surface reactions. The CADiff simulation tool allow to compute a wide range of interdiffusion processes starting from the Fick constitutive diffusion flux formula to the combined Darken-Onsager approach. They allow to model pure interdiffusion in multi-component systems as well as a wide class of the reaction-diffusion problems associated with solid state chemistry, corrosion, surface treatment etc.
Cite as:
Wierzba, B., Pietrzyk, M., Danielewski, M., (2008). CADiff – the inter and reactive diffusion simulation tool. Computer Methods in Materials Science, 8(1), 47 – 53. https://doi.org/10.7494/cmms.2008.1.0186
Article (PDF):
Keywords:
Diffusion, Interdiffusion, Reactive diffusion, Oxidation, Selective oxidation, Wagner method, Chemical
References: