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

Research output: Contribution to journalArticle

16 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 languageEnglish (US)
Pages (from-to)169-181
Number of pages13
JournalComputational Materials Science
Volume110
DOIs
StatePublished - 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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