Finite element simulation of complex interfacial segregation phenomena in dilute alloys

• Published in: Journal of materials science Vol. 44; no. 17; pp. 4604 - 4612
• Main Authors: Tancret, F., Fournier Dit Chabert, F., Christien, F., Le Gall, R.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.09.2009; Springer Nature B.V
• Subjects: Alloying elements; Catalysis; Catalytic activity; Characterization and Evaluation of Materials; Chemistry and Materials Science; Classical Mechanics; Computer simulation; Crystallography and Scattering Methods; Finite element method; Grain boundaries; Heat treating; Laws; Materials Science; Mathematical analysis; Mathematical models; Nickel alloys; Nickel base alloys; Polymer Sciences; Reaction kinetics; Segregations; Solid Mechanics; Thin films; Trace elements; Boundary Segregation; Interfacial Concentration; Finite Element Simulation; Diffusion Mode; Coverage Ratio
• ISSN: 0022-2461; 1573-4803
• DOI: 10.1007/s10853-009-3702-6

Segregation of trace elements on a surface, at grain boundaries or more generally in any interface can have important consequences: adhesion of thin films, catalytic activity, embrittlement of steels by P or of nickel alloys by S, reinforcement of nickel alloys by B, etc. Segregation kinetics can be simulated by a finite element (FE) approach, by implementing the Darken–Du Plessis equation at the interface and Fick’s diffusion laws in the bulk. It is then possible to simulate segregation kinetics in non-isothermal conditions, and to couple segregation and macroscopic heat transfer calculations. A previously developed model is here adapted to the case of complex interfacial segregation phenomena: (i) segregation of a single species with a solute–solute or solute–solvent interaction, (ii) co-segregation of two species with a site competition in the interface, and (iii) segregation of a single species at an interface between two phases. Results are compared with available experimental data.