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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U2 - 10.1016/j.commatsci.2015.08.006
DO - 10.1016/j.commatsci.2015.08.006
M3 - Article
AN - SCOPUS:84941569274
VL - 110
SP - 169
EP - 181
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -