Pearson random walk algorithms for fiber-scale modeling of Chemical Vapor Infiltration

• Published in: Computational materials science Vol. 50; no. 3; pp. 1157 - 1168
• Main Authors: Vignoles, G.L., Ros, W., Mulat, C., Coindreau, O., Germain, C.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.01.2011; Elsevier
• Subjects: 3D Image-based modeling; Chemical Sciences; Chemical Vapor Deposition; Chemical Vapor Infiltration; Computer Science; Computer simulation; Cross-disciplinary physics: materials science; rheology; Diffusion/reaction problems; Engineering Sciences; Estimates; Exact sciences and technology; Material chemistry; Materials science; Materials synthesis; materials processing; Mathematical models; Media; Morphology; Physics; Porous media; Random walks; Signal and Image processing; Three dimensional; Porous media; Chemical Vapor Infiltration; Chemical Vapor Deposition; Diffusion/reaction problems; Random walks; 3D Image-based modeling; Ceramic matrix composite; Random walk; Numerical method; Morphology; Analytical method; Chemical vapor infiltration; Modelling; Microstructure; Concentration distribution; Chemical Vapor Infiltration
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2010.11.015

[Display omitted] ► The model involves rarefied gas diffusion and reaction and surface growth. ► It applies to large 3D images of fibrous media. ► The code is validated on cases with analytical estimates. ► Direct simulations or input for large scale simulation are obtained.Influence of diffusion/reaction competition on deposit morphology. Chemical Vapor Infiltration (CVI) is a popular processing route for the preparation of high-quality Ceramic-Matrix Composites which involves rarefied gas transfer in a disordered fibrous array and heterogeneous deposition reactions. The fiber-scale modeling of CVI in large 3D images of actual porous media (e.g. tomographic images) is a challenging task. We address it with a numerical method based on Pearson random walks for transport/reaction of gases, on a Simplified Marching Cubes technique for the surface discretization, and on a pseudo-VOF technique for surface growth. Two different chemical situations are considered, depending on whether the gas precursor is synthesized inside the pores or not. Numerical validations of the code with respect to analytical estimates are presented; finally, in applications to large 3D images of fibrous media, we discuss the consequences of the competition between diffusion and reaction on the deposit morphology.