JOURNAL CLUB DO DEPARTAMENTO DE FÍSICA DOS MATERIAIS E MECÂNICA
Nesta semana Eduardo Diaz Suarez, pós-graduando do Grupo Teórico de Materiais, apresentará o artigo: “Mössbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation”
Dia: 01 de novembro, terça-feira, Sala de Seminários José Roberto Leite Ed. Alessandro Volta (bloco C) – Sala 110, IFUSP, às 12h10
Abstract: The Mössbauer spectroscopy of iron carbides (α-Fe, γ'-FeC, η-Fe2C, ζ-Fe2C, χ-Fe5C2, h-Fe7C3, θ-Fe3C, o-Fe7C3, γ'-Fe4C, γ''-Fe4C, and α'-Fe16C2) is predicted utilizing the all electron full-potential linearized augmented plane wave (FLAPW) approach across various functionals from LDA to GGA (PBE, PBEsol, and GGA + U) to meta-GGA to hybrid functionals. To validate the predicted MES from different functionals, the single-phase χ-Fe5C2 and θ-Fe3C are synthesized in experiment and their experimental MES under different temperature (from 13 K to 298 K) are determined. The result indicates that the GGA functional (especially, the PBEsol) shows remarkable success on the prediction of Mössbauer spectroscopy of α-Fe, χ-Fe5C2 and θ-Fe3C with delocalized d electrons. From the reliable simulations, we propose a linear relationship between Bhf and μB with a slope of 12.81 T/μB for iron carbide systems and that the proportionality constant may vary from structure to structure. Scientific Reports 6, Article number: 26184 (2016) doi:10.1038/srep26184
