A first-principles study of cementite (Fe3C) and its alloyed counterparts: Structural properties, stability, and electronic structure

V. I. Razumovskiy; G. Ghosh

doi:10.1016/j.commatsci.2015.08.006

A first-principles study of cementite (Fe₃C) and its alloyed counterparts: Structural properties, stability, and electronic structure

V. I. Razumovskiy, G. Ghosh^*

^*Corresponding author for this work

Materials Science and Engineering

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

19 Scopus citations

Abstract

As a part of our systematic study, the total energies and equilibrium cohesive properties of carbides with the structure of cementite (Fe₃C), and its alloyed counterparts (Fe₂MC, FeM₂C and M₃C with M = Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W and Zr) are calculated employing electronic density-functional theory (DFT), all-electron PAW pseudopotentials and the generalized gradient approximation for the exchange-correlation energy. In this study, following properties are calculated: (i) Unit cell-internal and external parameters of binary and ternary cementites, (ii) Equation of state (EOS) parameters defining a few material constants, (iii) Zero-temperature heat of formation of binary and ternary cementites, (iv) Ground-state structure of Mn₃C, and (v) Electronic structure and selected magnetic properties. The bonding between M and C in M₃C is discussed based on analyses of calculated density of states and charge densities.

Original language	English (US)
Pages (from-to)	169-181
Number of pages	13
Journal	Computational Materials Science
Volume	110
DOIs	https://doi.org/10.1016/j.commatsci.2015.08.006
State	Published - Dec 1 2015

Keywords

Ab initio phase stability
Cementite
Density of states
Electronic structure
Equation of state
Magnetic property

ASJC Scopus subject areas

Computer Science(all)
Chemistry(all)
Materials Science(all)
Mechanics of Materials
Physics and Astronomy(all)
Computational Mathematics

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@article{edc75f3e5aec4990ba634d1f6389dcd2,

title = "A first-principles study of cementite (Fe3C) and its alloyed counterparts: Structural properties, stability, and electronic structure",

abstract = "As a part of our systematic study, the total energies and equilibrium cohesive properties of carbides with the structure of cementite (Fe3C), and its alloyed counterparts (Fe2MC, FeM2C and M3C with M = Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W and Zr) are calculated employing electronic density-functional theory (DFT), all-electron PAW pseudopotentials and the generalized gradient approximation for the exchange-correlation energy. In this study, following properties are calculated: (i) Unit cell-internal and external parameters of binary and ternary cementites, (ii) Equation of state (EOS) parameters defining a few material constants, (iii) Zero-temperature heat of formation of binary and ternary cementites, (iv) Ground-state structure of Mn3C, and (v) Electronic structure and selected magnetic properties. The bonding between M and C in M3C is discussed based on analyses of calculated density of states and charge densities.",

keywords = "Ab initio phase stability, Cementite, Density of states, Electronic structure, Equation of state, Magnetic property",

author = "Razumovskiy, {V. I.} and G. Ghosh",

note = "Funding Information: This research was supported by the U.S. Department of Energy , under Award No. DE-FG36-08GO18131 through Eaton Corporation, Southfield, MI. Supercomputing resources were provided by the National Energy Research Scientific Computing Center (NERSC) , which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 . Additional supercomputing resources were provided by XSEDE (formerly TeraGrid) at the National Center for Supercomputing Applications (NCSA) at the University of Illinois at Urbana-Champaign, IL, the Pittsburgh Supercomputer Center (PSC), Pittsburgh, PA, and the San Diego Supercomputer Center (SDSC), San Diego, CA, through the Grant No. DMR070017N . This research was supported in part through the computational resources and staff contributions provided for the Quest high performance computing facility at Northwestern University which is jointly supported by the office of provost, the Office of Research, and Northwestern University Information Technology. Financial support by the Austrian Federal Government (in particular from Bundesministerium f{\"u}r Verkehr, Innovation und Technologie and Bundesministerium f{\"u}r Wirtschaft, Familie und Jugend) represented by {\"O}sterreichische Forschungsf{\"o}rderungsgesellschaft mbH and the Styrian and the Tyrolean Provincial Government, represented by Steirische Wirtschaftsf{\"o}rderungsgesellschaft mbH and Standortagentur Tirol, within the framework of the COMET Funding Program is gratefully acknowledged. One of us (GG) thanks Prof. C. Wolverton for his support in this work. Publisher Copyright: {\textcopyright} 2015 Elsevier B.V. All rights reserved.",

year = "2015",

month = dec,

day = "1",

doi = "10.1016/j.commatsci.2015.08.006",

language = "English (US)",

volume = "110",

pages = "169--181",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier",

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TY - JOUR

T1 - A first-principles study of cementite (Fe3C) and its alloyed counterparts

T2 - Structural properties, stability, and electronic structure

AU - Razumovskiy, V. I.

AU - Ghosh, G.

N1 - Funding Information: This research was supported by the U.S. Department of Energy , under Award No. DE-FG36-08GO18131 through Eaton Corporation, Southfield, MI. Supercomputing resources were provided by the National Energy Research Scientific Computing Center (NERSC) , which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 . Additional supercomputing resources were provided by XSEDE (formerly TeraGrid) at the National Center for Supercomputing Applications (NCSA) at the University of Illinois at Urbana-Champaign, IL, the Pittsburgh Supercomputer Center (PSC), Pittsburgh, PA, and the San Diego Supercomputer Center (SDSC), San Diego, CA, through the Grant No. DMR070017N . This research was supported in part through the computational resources and staff contributions provided for the Quest high performance computing facility at Northwestern University which is jointly supported by the office of provost, the Office of Research, and Northwestern University Information Technology. Financial support by the Austrian Federal Government (in particular from Bundesministerium für Verkehr, Innovation und Technologie and Bundesministerium für Wirtschaft, Familie und Jugend) represented by Österreichische Forschungsförderungsgesellschaft mbH and the Styrian and the Tyrolean Provincial Government, represented by Steirische Wirtschaftsförderungsgesellschaft mbH and Standortagentur Tirol, within the framework of the COMET Funding Program is gratefully acknowledged. One of us (GG) thanks Prof. C. Wolverton for his support in this work. Publisher Copyright: © 2015 Elsevier B.V. All rights reserved.

PY - 2015/12/1

Y1 - 2015/12/1

N2 - As a part of our systematic study, the total energies and equilibrium cohesive properties of carbides with the structure of cementite (Fe3C), and its alloyed counterparts (Fe2MC, FeM2C and M3C with M = Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W and Zr) are calculated employing electronic density-functional theory (DFT), all-electron PAW pseudopotentials and the generalized gradient approximation for the exchange-correlation energy. In this study, following properties are calculated: (i) Unit cell-internal and external parameters of binary and ternary cementites, (ii) Equation of state (EOS) parameters defining a few material constants, (iii) Zero-temperature heat of formation of binary and ternary cementites, (iv) Ground-state structure of Mn3C, and (v) Electronic structure and selected magnetic properties. The bonding between M and C in M3C is discussed based on analyses of calculated density of states and charge densities.

AB - As a part of our systematic study, the total energies and equilibrium cohesive properties of carbides with the structure of cementite (Fe3C), and its alloyed counterparts (Fe2MC, FeM2C and M3C with M = Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W and Zr) are calculated employing electronic density-functional theory (DFT), all-electron PAW pseudopotentials and the generalized gradient approximation for the exchange-correlation energy. In this study, following properties are calculated: (i) Unit cell-internal and external parameters of binary and ternary cementites, (ii) Equation of state (EOS) parameters defining a few material constants, (iii) Zero-temperature heat of formation of binary and ternary cementites, (iv) Ground-state structure of Mn3C, and (v) Electronic structure and selected magnetic properties. The bonding between M and C in M3C is discussed based on analyses of calculated density of states and charge densities.

KW - Ab initio phase stability

KW - Cementite

KW - Density of states

KW - Electronic structure

KW - Equation of state

KW - Magnetic property

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DO - 10.1016/j.commatsci.2015.08.006

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VL - 110

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EP - 181

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

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