Synthesis, characterization and thermodynamic stability of nanostructured ε-iron carbonitride powder prepared by a solid-state mechanochemical route

Seyyed Amin Rounaghi; Danny E. P. Vanpoucke; Elaheh Esmaeili; Sergio Scudino; Jurgen Eckert

doi:10.1016/j.jallcom.2018.11.007

Synthesis, characterization and thermodynamic stability of nanostructured ε-iron carbonitride powder prepared by a solid-state mechanochemical route

Seyyed Amin Rounaghi^*, Danny E. P. Vanpoucke, Elaheh Esmaeili, Sergio Scudino, Jurgen Eckert^*

^*Corresponding author for this work

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

Abstract

Nanostructured epsilon iron carbonitride (epsilon-Fe3CxN1-x,x similar to 0.05) powder with high purity (>97 wt%) was synthesized through a simple mechanochemical reaction between metallic iron and melamine. Various characterization techniques were employed to investigate the chemical and physical characteristics of the milling intermediates and the final products. The thermodynamic stability of the different phases in the Fe-C-N ternary system, including nitrogen and carbon doped structures were studied through density functional theory (DFT) calculations. A Boltzmann-distribution model was developed to qualitatively assess the stability and the proportion of the different milling products vs. milling energy. The theoretical and experimental results revealed that the milling products mainly comprise the epsilon-Fe(3)C(x)N(1-x )phase with a mean crystallite size of around 15 nm and a trace of amorphous carbon material. The thermal stability and magnetic properties of the milling products were thoroughly investigated. The synthesized epsilon-Fe3CxN1-x exhibited thermal stabilities up to 473 K and 673 K in air and argon atmospheres, respectively, and soft magnetic properties with a saturation magnetization of around 125 emu/g. (C) 2018 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	327-336
Number of pages	10
Journal	Journal of Alloys and Compounds
Volume	778
DOIs	https://doi.org/10.1016/j.jallcom.2018.11.007
Publication status	Published - 25 Mar 2019

Keywords

DFT calculations
Magnetic properties
Mechanochemical synthesis
Nanostructured iron carbonitride
Thermal stability
NITROGEN-DOPED GRAPHENE
MAGNETIC-PROPERTIES
CORROSION-RESISTANCE
NEUTRON-DIFFRACTION
METAL NITRIDES
THIN-FILMS
DECOMPOSITION
MELAMINE
CARBIDE
OXIDE

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10.1016/j.jallcom.2018.11.007

Cite this

@article{8320c8b2c8d842dd936436604c4a58a7,

title = "Synthesis, characterization and thermodynamic stability of nanostructured ε-iron carbonitride powder prepared by a solid-state mechanochemical route",

abstract = "Nanostructured epsilon iron carbonitride (epsilon-Fe3CxN1-x,x similar to 0.05) powder with high purity (>97 wt%) was synthesized through a simple mechanochemical reaction between metallic iron and melamine. Various characterization techniques were employed to investigate the chemical and physical characteristics of the milling intermediates and the final products. The thermodynamic stability of the different phases in the Fe-C-N ternary system, including nitrogen and carbon doped structures were studied through density functional theory (DFT) calculations. A Boltzmann-distribution model was developed to qualitatively assess the stability and the proportion of the different milling products vs. milling energy. The theoretical and experimental results revealed that the milling products mainly comprise the epsilon-Fe(3)C(x)N(1-x )phase with a mean crystallite size of around 15 nm and a trace of amorphous carbon material. The thermal stability and magnetic properties of the milling products were thoroughly investigated. The synthesized epsilon-Fe3CxN1-x exhibited thermal stabilities up to 473 K and 673 K in air and argon atmospheres, respectively, and soft magnetic properties with a saturation magnetization of around 125 emu/g. (C) 2018 Elsevier B.V. All rights reserved.",

keywords = "DFT calculations, Magnetic properties, Mechanochemical synthesis, Nanostructured iron carbonitride, Thermal stability, NITROGEN-DOPED GRAPHENE, MAGNETIC-PROPERTIES, CORROSION-RESISTANCE, NEUTRON-DIFFRACTION, METAL NITRIDES, THIN-FILMS, DECOMPOSITION, MELAMINE, CARBIDE, OXIDE",

author = "Rounaghi, {Seyyed Amin} and Vanpoucke, {Danny E. P.} and Elaheh Esmaeili and Sergio Scudino and Jurgen Eckert",

note = "Funding Information: S.A.R. would like to express his gratitude and appreciation to Birjand University of Technology (Project No. RP-95-1005) and IFW Dresden for funding and support. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation - Flanders (FWO) and the Flemish Government—department EWI . D.E.P.V. is grateful for the financial support (project R-8175 ) of the Hasselt University Special Research Fund ( BOF ), Belgium. Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",

year = "2019",

month = mar,

day = "25",

doi = "10.1016/j.jallcom.2018.11.007",

language = "English",

volume = "778",

pages = "327--336",

journal = "Journal of Alloys and Compounds",

issn = "0925-8388",

publisher = "Elsevier Science",

}

Synthesis, characterization and thermodynamic stability of nanostructured ε-iron carbonitride powder prepared by a solid-state mechanochemical route. / Rounaghi, Seyyed Amin; Vanpoucke, Danny E. P.; Esmaeili, Elaheh et al.
In: Journal of Alloys and Compounds, Vol. 778, 25.03.2019, p. 327-336.

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

TY - JOUR

T1 - Synthesis, characterization and thermodynamic stability of nanostructured ε-iron carbonitride powder prepared by a solid-state mechanochemical route

AU - Rounaghi, Seyyed Amin

AU - Vanpoucke, Danny E. P.

AU - Esmaeili, Elaheh

AU - Scudino, Sergio

AU - Eckert, Jurgen

N1 - Funding Information: S.A.R. would like to express his gratitude and appreciation to Birjand University of Technology (Project No. RP-95-1005) and IFW Dresden for funding and support. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation - Flanders (FWO) and the Flemish Government—department EWI . D.E.P.V. is grateful for the financial support (project R-8175 ) of the Hasselt University Special Research Fund ( BOF ), Belgium. Publisher Copyright: © 2018 Elsevier B.V.

PY - 2019/3/25

Y1 - 2019/3/25

N2 - Nanostructured epsilon iron carbonitride (epsilon-Fe3CxN1-x,x similar to 0.05) powder with high purity (>97 wt%) was synthesized through a simple mechanochemical reaction between metallic iron and melamine. Various characterization techniques were employed to investigate the chemical and physical characteristics of the milling intermediates and the final products. The thermodynamic stability of the different phases in the Fe-C-N ternary system, including nitrogen and carbon doped structures were studied through density functional theory (DFT) calculations. A Boltzmann-distribution model was developed to qualitatively assess the stability and the proportion of the different milling products vs. milling energy. The theoretical and experimental results revealed that the milling products mainly comprise the epsilon-Fe(3)C(x)N(1-x )phase with a mean crystallite size of around 15 nm and a trace of amorphous carbon material. The thermal stability and magnetic properties of the milling products were thoroughly investigated. The synthesized epsilon-Fe3CxN1-x exhibited thermal stabilities up to 473 K and 673 K in air and argon atmospheres, respectively, and soft magnetic properties with a saturation magnetization of around 125 emu/g. (C) 2018 Elsevier B.V. All rights reserved.

AB - Nanostructured epsilon iron carbonitride (epsilon-Fe3CxN1-x,x similar to 0.05) powder with high purity (>97 wt%) was synthesized through a simple mechanochemical reaction between metallic iron and melamine. Various characterization techniques were employed to investigate the chemical and physical characteristics of the milling intermediates and the final products. The thermodynamic stability of the different phases in the Fe-C-N ternary system, including nitrogen and carbon doped structures were studied through density functional theory (DFT) calculations. A Boltzmann-distribution model was developed to qualitatively assess the stability and the proportion of the different milling products vs. milling energy. The theoretical and experimental results revealed that the milling products mainly comprise the epsilon-Fe(3)C(x)N(1-x )phase with a mean crystallite size of around 15 nm and a trace of amorphous carbon material. The thermal stability and magnetic properties of the milling products were thoroughly investigated. The synthesized epsilon-Fe3CxN1-x exhibited thermal stabilities up to 473 K and 673 K in air and argon atmospheres, respectively, and soft magnetic properties with a saturation magnetization of around 125 emu/g. (C) 2018 Elsevier B.V. All rights reserved.

KW - DFT calculations

KW - Magnetic properties

KW - Mechanochemical synthesis

KW - Nanostructured iron carbonitride

KW - Thermal stability

KW - NITROGEN-DOPED GRAPHENE

KW - MAGNETIC-PROPERTIES

KW - CORROSION-RESISTANCE

KW - NEUTRON-DIFFRACTION

KW - METAL NITRIDES

KW - THIN-FILMS

KW - DECOMPOSITION

KW - MELAMINE

KW - CARBIDE

KW - OXIDE

U2 - 10.1016/j.jallcom.2018.11.007

DO - 10.1016/j.jallcom.2018.11.007

M3 - Article

SN - 0925-8388

VL - 778

SP - 327

EP - 336

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

ER -