First-principles study on the mechanical, electronic and magnetic properties of Fe3C

Lv, Z.Q.; Zhang, F.C.; Sun, Shuhui; Wang, Z.H.; Jiang, P.; Zhang, W.H.; Fu, Weijie

doi:10.1016/j.commatsci.2008.05.006

Cited by 79 publications

(33 citation statements)

References 24 publications

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“…Our calculated values are in good agreement with previously calculated C ij s of Fe 3 C. 37,38 However, Lv et al 39 reported that C 44 is negative. Barring any typographical error, their C ij values of predict that Fe 3 C is elastically unstable, which is inconsistent with both present and previous calculations.…”

Section: B Single-crystal Elastic Constants and Isotropic (Polycrystsupporting

confidence: 82%

“…49 Experimentally, the EOS parameters have been determined only for Fe 3 C using diamond-and-anvil apparatus 26,5,[59][60][61] and computationally using 36,39 employing FP-LAPW and CASTEP codes. In general, our B o is higher than experimental values that could be due to the fact that experiments were conducted at room temperature or higher.…”

Section: A Equation Of State (Eos) Of Binary Of M 3 Cmentioning

confidence: 99%

“…7,[32][33][34][35][36][37][38][39][40][41][42] To the best of our knowledge, all first-principles calculations have been carried out only for Fe 3 C, and a very few attempts have been made to predict its stability and understand mechanical properties of multi-component cementite. Only recently, Jang et al 40 reported the effect of Si on the stability of Fe 3 C. The crystal structure of cementite, Fe 3 C, is well established.…”

Section: Introductionmentioning

confidence: 99%

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A first-principles study of cementite (Fe3C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli

Ghosh

2015

AIP Advances

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A comprehensive computational study of elastic properties of cementite (Fe3C) and its alloyed counterparts (M3C (M = Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W, Zr, Cr2FeC and CrFe2C) having the crystal structure of Fe3C is carried out employing electronic density-functional theory (DFT), all-electron PAW pseudopotentials and the generalized gradient approximation for the exchange-correlation energy (GGA). Specifically, as a part of our systematic study of cohesive properties of solids and in the spirit of materials genome, following properties are calculated: (i) single-crystal elastic constants, Cij, of above M3Cs; (ii) anisotropies of bulk, Young’s and shear moduli, and Poisson’s ratio based on calculated Cijs, demonstrating their extreme anisotropies; (iii) isotropic (polycrystalline) elastic moduli (bulk, shear, Young’s moduli and Poisson’s ratio) of M3Cs by homogenization of calculated Cijs; and (iv) acoustic Debye temperature, θD, of M3Cs based on calculated Cijs. We provide a critical appraisal of available data of polycrystalline elastic properties of alloyed cementite. Calculated single crystal properties may be incorporated in anisotropic constitutive models to develop and test microstructure-processing-property-performance links in multi-phase materials where cementite is a constituent phase.

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Section: B Single-crystal Elastic Constants and Isotropic (Polycrystsupporting

confidence: 82%

Section: A Equation Of State (Eos) Of Binary Of M 3 Cmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

A first-principles study of cementite (Fe3C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli

Ghosh

2015

AIP Advances

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“…1) are in 8d site, four iron atoms 4c Fe (Fe II in Fig. 1) in 4c site and four carbon atoms in the interstices [8,9]. Fe I or Fe II in cementite was replaced by Cr (Mn) separately, and alloyed cementite Cr 2 Fe 1 C or Cr 1 Fe 2 C (Mn 2 Fe 1 C or Mn 1 Fe 2 C) is formed.…”

Section: Crystal Structure and Calculation Detailsmentioning

confidence: 99%

First-principles study on the electronic structure, magnetic properties and phase stability of alloyed cementite with Cr or Mn

Sun

et al. 2011

Journal of Magnetism and Magnetic Materials

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“…It is generally recognized that many properties such as the phase stability and transformation behavior of the materials are closely associated with their elastic properties and electronic structures [11][12][13][14]. However, to the best of our knowledge, systematic investigations of the elastic properties, phase stability and electronic structure in the ZrIr alloy have not been reported yet.…”

Section: Introductionmentioning

confidence: 95%

First-principles study of structural, elastic and electronic properties of ZrIr alloy

Chen

Guan

et al. 2015

Computational Materials Science

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First-principles study on the mechanical, electronic and magnetic properties of Fe3C

Cited by 79 publications

References 24 publications

A first-principles study of cementite (Fe3C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli

A first-principles study of cementite (Fe3C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli

First-principles study on the electronic structure, magnetic properties and phase stability of alloyed cementite with Cr or Mn

First-principles study of structural, elastic and electronic properties of ZrIr alloy

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