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Density Functional Theoryof Iron Carbide andSteel Surface Erosion Chemistry - Overview - Steel Erosion Issues Carburization Cementite Approach Bulk Fe3C Surfaces of Fe3C Conclusions - Steel Erosion Issues - Petrochemical Industry Processes Steam Reformers Gun Tubes Industrial Furnaces CO2-cooled Nuclear Reactors Coal Gasification Processes - Possible Erosion Mechanisms - Oxidation FeO, Fe2O3, Fe3O4 Hydrogen Embrittlement in H-rich atmospheres, solid grain ablation Pyrolysis melting of the surface Spallation cracking and loss of the coating and steel surface Carburization carbon diffusion into the surface - Carburization - - Fe3C - Cementite - - Surfaces of Fe3C - Wun C. Chiou, Jr Emily A. Carter University of California, Los Angeles Dept. of Chemistry Biochemistry Thanks: Funding: U. S. Army Research Office Resources: Maui High Performance Computing Facility, Army Research Laboratory MSRC Research: DFT calculations on bulk and surfaces of Fe3C-cementite as a first step towards understanding the carburization mechanism for steel surface erosion. Problem: In a harsh operating environment, an exposed steel surface can erode, leading to decreased performance, safety concerns, and repair/replacement costs. T ~ 1700 K High Pressures Chemicals (H2, O2, CO, CO2, NO, NO2, and etc) Mechanical Forces Environment: Impact: In-situ experiments are difficult: Which of these actually occur? Which is dominant? Picture: P.J. Cote, C. Rickard. Wear, 241, p.17-25 (2000). Definition: A high-temperature corrosion phenomenon caused by carbon ingress from the environment into metal components, leading to internal carbide precipitation and changes to the mechanical properties of the materials. Grabke, H. J. Carburization: A High Temperature Corrosion Phenomenon. MTI, 1998. Mechanism: C/CO transport to the steel surface C diffuses into the surface Solid state reaction with Fe in steel Fem + Cn T FemCn Consequences: Phase-change stresses Altered ductile properties, grain coh