Mössbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation

• Published in: Scientific reports 2016-05, Vol.6 (1), p.26184-26184, Article 26184
• Main Authors: Liu, Xing-Wu, Zhao, Shu, Meng, Yu, Peng, Qing, Dearden, Albert K., Huo, Chun-Fang, Yang, Yong, Li, Yong-Wang, Wen, Xiao-Dong
• Format: Article
• Language: English
• Subjects: 639/301/1034/1037; 639/638/298/920; 639/638/440/94; 639/766/930/12; Humanities and Social Sciences; Iron; multidisciplinary; Science; Science (multidisciplinary); Spectroscopy; Spectrum analysis; Temperature effects
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/srep26184

The Mössbauer spectroscopy of iron carbides (α-Fe, γ'-FeC, η-Fe 2 C, ζ-Fe 2 C, χ-Fe 5 C 2 , h-Fe 7 C 3 , θ-Fe 3 C, o-Fe 7 C 3 , γ'-Fe 4 C, γ''-Fe 4 C, and α'-Fe 16 C 2 ) 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-Fe 5 C 2 and θ-Fe 3 C 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-Fe 5 C 2 and θ-Fe 3 C with delocalized d electrons. From the reliable simulations, we propose a linear relationship between B hf and μ B with a slope of 12.81 T/μ B for iron carbide systems and that the proportionality constant may vary from structure to structure.