title: Mössbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation.
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.
authors.affiliation: State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, 030001, P.R. China.|National Energy Center for Coal to Clean Fuels, Synfuels China Co., Ltd, Huairou District, Beijing, 101400, P.R. China.|University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, P.R. China.
authors.forename: Xing-Wu
authors.initials: XW
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, 030001, P.R. China.|National Energy Center for Coal to Clean Fuels, Synfuels China Co., Ltd, Huairou District, Beijing, 101400, P.R. China.|University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, P.R. China.
authors.forename: Shu
authors.initials: S
authors.lastname: Zhao
authors.affiliation: State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, 030001, P.R. China.|National Energy Center for Coal to Clean Fuels, Synfuels China Co., Ltd, Huairou District, Beijing, 101400, P.R. China.|University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, P.R. China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Meng
authors.affiliation: Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180, USA.
authors.forename: Qing
authors.initials: Q
authors.lastname: Peng
authors.affiliation: Department of Physics, Berea College, Berea, KY 40403, USA.
authors.forename: Albert K
authors.initials: AK
authors.lastname: Dearden
authors.affiliation: State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, 030001, P.R. China.|National Energy Center for Coal to Clean Fuels, Synfuels China Co., Ltd, Huairou District, Beijing, 101400, P.R. China.
authors.forename: Chun-Fang
authors.initials: CF
authors.lastname: Huo
authors.affiliation: State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, 030001, P.R. China.|National Energy Center for Coal to Clean Fuels, Synfuels China Co., Ltd, Huairou District, Beijing, 101400, P.R. China.
authors.forename: Yong
authors.initials: Y
authors.lastname: Yang
authors.affiliation: State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, 030001, P.R. China.|National Energy Center for Coal to Clean Fuels, Synfuels China Co., Ltd, Huairou District, Beijing, 101400, P.R. China.
authors.forename: Yong-Wang
authors.initials: YW
authors.lastname: Li
authors.affiliation: State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, 030001, P.R. China.|National Energy Center for Coal to Clean Fuels, Synfuels China Co., Ltd, Huairou District, Beijing, 101400, P.R. China.
authors.forename: Xiao-Dong
authors.initials: XD
authors.lastname: Wen