First principle calculations have been performed to study the crystalline, electronic, and magnetic structures of three iron-carbide systems: θ-Fe3C, χ-Fe5C2, and η-Fe2C. The Kohn-Sham equations were solved by applying the full-potential linearized augmented plane wave method. The generalized gradient approximation in the Perdew-Wang formalism was used to the exchange and correlation energy functional. The internal positions of atoms within the unit cell were optimized and the ground state properties such as lattice parameter and bulk modulus were calculated. The results are compared with experimental data when available. Comparison of the two metastable systems χ-Fe5C2 and η-Fe2C shows that the last one has lower formation energy; this is corroborated by the formation sequence observed during tempering. The electronic structures of the three carbides were then studied and the magnetic moments calculated by means of electronic spin-resolved density of state calculations at their equilibrium lattice constants and optimized internal parameters.
International audienceImproving sealing between rotating and stationary parts in aerospace gas turbines significantly increases engine performance by improving thermal efficiencies. To reach this aim, abradable seals are being incorporated into turbine casings. With an abradable seal, the blade tips incur into the shroud, thereby reducing the gap between the rotor and the coating to a minimum. These coatings are generally multiphase materials applied by thermal spray techniques and consisting in a combination of metallic matrix and additional dislocator phases with a controlled amount of porosity. The sealing effectiveness requires a combination of properties that are usually optimised empirically with thermal spray coatings generally made up from a range of two-phase powder mixtures. The present study intends to initiate a theoretical approach for the study of these materials aiming at developing a prediction strategy for structure improvement. Image analyses and finite element calculations were used to examine the effect of phase morphology on the mechanical behaviour of two reference abradable systems, namely AlSi-hBN and NiCrAl-Bentonite for compressor stages. Scanning Electronic Microscopy (SEM) was used to obtain a series of micrographs for coating characterisation. These micrographs were then treated to create equivalent images based on geometrical description of the inherent morphology. The resultant reduced images are used to carry out finite element calculations, in order to determine the mechanical properties of each coating. It is believed that this approach provides consistent results and is believed to be a reliable starting point for further coatings design
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