Mossbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation

Xing Wu Liu; Shu Zhao; Yu Meng; Qing Peng; Albert K. Dearden; Chun Fang Huo; Yong Yang; Yong Wang Li; Xiao Dong Wen

doi:10.1038/srep26184

Mossbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation

Xing Wu Liu, Shu Zhao, Yu Meng, Qing Peng, Albert K. Dearden, Chun Fang Huo, Yong Yang, Yong Wang Li, Xiao Dong Wen^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

116 Scopus citations

Abstract

The Mossbauer spectroscopy of iron carbides (α-Fe, γ'-FeC, η-Fe₂ C, ζ-Fe₂ C, χ-Fe₅ C₂, h-Fe₇C₃, θ-Fe₃ C, o-Fe₇C₃, γ'-Fe₄C, γ"-Fe₄C, and α'-Fe₁₆ C₂) 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-Fe₅ C₂ and θ-Fe₃C 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.

Original language	English
Article number	26184
Journal	Scientific Reports
Volume	6
DOIs	https://doi.org/10.1038/srep26184
State	Published - 18 May 2016
Externally published	Yes

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@article{78fb175f7e45439db3e55f91e1304302,

title = "Mossbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation",

abstract = "The Mossbauer spectroscopy of iron carbides (α-Fe, γ'-FeC, η-Fe2 C, ζ-Fe2 C, χ-Fe5 C2, h-Fe7C3, θ-Fe3 C, o-Fe7C3, γ'-Fe4C, γ{"}-Fe4C, and α'-Fe16 C2) 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 M{\"o}ssbauer spectroscopy of α-Fe, χ-Fe5 C2 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.",

author = "Liu, \{Xing Wu\} and Shu Zhao and Yu Meng and Qing Peng and Dearden, \{Albert K.\} and Huo, \{Chun Fang\} and Yong Yang and Li, \{Yong Wang\} and Wen, \{Xiao Dong\}",

year = "2016",

month = may,

day = "18",

doi = "10.1038/srep26184",

language = "English",

volume = "6",

journal = "Scientific Reports",

issn = "2045-2322",

publisher = "Nature Research",

}

TY - JOUR

T1 - Mossbauer Spectroscopy of Iron Carbides

T2 - From Prediction to Experimental Confirmation

AU - Liu, Xing Wu

AU - Zhao, Shu

AU - Meng, Yu

AU - Peng, Qing

AU - Dearden, Albert K.

AU - Huo, Chun Fang

AU - Yang, Yong

AU - Li, Yong Wang

AU - Wen, Xiao Dong

PY - 2016/5/18

Y1 - 2016/5/18

N2 - The Mossbauer spectroscopy of iron carbides (α-Fe, γ'-FeC, η-Fe2 C, ζ-Fe2 C, χ-Fe5 C2, h-Fe7C3, θ-Fe3 C, o-Fe7C3, γ'-Fe4C, γ"-Fe4C, and α'-Fe16 C2) 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-Fe5 C2 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.

AB - The Mossbauer spectroscopy of iron carbides (α-Fe, γ'-FeC, η-Fe2 C, ζ-Fe2 C, χ-Fe5 C2, h-Fe7C3, θ-Fe3 C, o-Fe7C3, γ'-Fe4C, γ"-Fe4C, and α'-Fe16 C2) 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-Fe5 C2 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.

UR - https://www.scopus.com/pages/publications/84971325325

U2 - 10.1038/srep26184

DO - 10.1038/srep26184

M3 - Article

AN - SCOPUS:84971325325

SN - 2045-2322

VL - 6

JO - Scientific Reports

JF - Scientific Reports

M1 - 26184

ER -

Mossbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation

Abstract

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