Formation, structure and magnetism of the γ-(Fe,M)23C6 (M = Cr, Ni) phases: A first-principles study

Fang, Chung; Huis, Marijn A. van; Sluiter, Marcel H. F.

doi:10.1016/j.actamat.2015.08.078

Cited by 40 publications

(24 citation statements)

References 74 publications

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“…Fe is found to preferentially substitute for Cr at the 4a site, which is consistent with earlier work 34–37 . With increasing iron content, in contrast to the experimental findings, we find that the 4a sites saturate before the 8c sites take Fe occupancy.…”

Section: Resultssupporting

confidence: 91%

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Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23−xFe x C6 (x = 0–3) carbides

Souissi

Sluiter

Matsunaga

et al. 2018

Sci Rep

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The effect of mixed partial occupation of metal sites on the phase stability of the γ-Cr23−xFexC6 (x = 0–3) carbides is explored as function of composition and temperature. Ab initio calculations combined with statistical thermodynamics approaches reveal that the site occupation of the carbides may be incorrectly predicted when only the commonly used approach of full sublattice occupation is considered. We found that the γ-M23C6 structure can be understood as a familiar sodium chloride structure with positively charged rhombic dodecahedron (M(4a) M12(48h)) and negatively charged cubo-octahedron (M8(32f) C6(24e)) super-ion clusters, together with interstitial metal atoms at the 8c sites. The stability of the partially occupied phase can be easily rationalized on the basis of a super-ion analysis of the carbide phase. This new understanding of γ-M23C6 carbides may facilitate further development of high-chromium heat-resistant steels.

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Section: Resultssupporting

confidence: 91%

“…A similar result was reported by Fang et al . 37 . However, in contrast to the present work, previous work neglects important thermal excitations such as the effect of vibrational entropy on stability.…”

Section: Introductionmentioning

confidence: 99%

Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23−xFe x C6 (x = 0–3) carbides

Souissi

Sluiter

Matsunaga

et al. 2018

Sci Rep

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“…The formation energies of (M,Fe) 3 W 3 C, as well as those of MC, M 2 C, M 5 C 2 , M 7 C 3 , M 3 C, M 6 C, and M 23 C 6 are presented in Figure 1. There is no binary M x C y carbide that would be stable for any M, whereas all η-carbides are stable, and their formation energies only slightly depend on transition metal M. The η-carbides are the only stable phases for the late [39,40] M 6 C, [41] M 23 C 6 , [42] M 5 C 2 , [43,44] and M 7 C 3 [23,45] ).…”

Section: Crystal Structure and Stabilitymentioning

confidence: 99%

First‐Principles Study of Structure, Magnetic Properties, and Stability of η‐Carbides (M,Fe)₃W₃C (M = Ti, V, Cr, Mn, Co, and Ni)

Suetin

Medvedeva

2019

Physica Status Solidi (b)

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The elastic moduli, stability, electronic structure, and magnetic properties of quaternary η‐carbides M3−xFexW3C (M = Ti, V, Cr, Mn, Fe, Co, Ni and x = 0,1,2) are studied using ab initio calculations. Stabilities of quaternary M3−xFexW3C and binary carbides (MC, M3C, M6C, M7C3, M5C2, M23C6) are compared and their competition depending on the type of metal is discussed. The η‐phases are the only stable carbides for the late transition metals (Fe, Co, and Ni), whereas they are least stable for the beginning 3d‐elements (M = Ti, V). The magnetic properties of η‐carbides are shown to depend strongly on the type and concentration of the 3d metal M.

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“…These particles may serve, for example, as pinning sites for dislocation loops or contributors to creep strength. Following the increasing computational power available, more advanced models now include hardness, magnetic response, and other properties . A more detailed knowledge on the actual carbide distribution obtained using X‐ray diffraction and high resolution electron microscopy is required to obtain such models.…”

Section: Introductionmentioning

confidence: 99%

“…Following the increasing computational power available, more advanced models now include hardness, magnetic response, and other properties. [2][3][4] A more detailed knowledge on the actual carbide distribution obtained using X-ray diffraction and high resolution electron microscopy is required to obtain such models. X-ray powder diffraction (PXRD) is a technique, more than a century old, which is very powerful for phase identification and quantification of bulk chemical substances.…”

Section: Introductionmentioning

confidence: 99%

Quantitative Phase Analysis for Carbide Characterization in Steel Using Automated Electron Diffraction

Smeets

Ångström

Olsson

2018

steel research int.

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Carbides are critical to many different properties in a steel. In this paper, the quantification of a carbide powder extracted from a stainless steel analyzed with profile refinement of X‐ray powder diffraction patterns, is compared to a novel technique for automated electron diffraction pattern collection with a transmission electron microscope. The automated analysis has the advantage of collecting patterns from individual particles, hence avoiding issues such as overlapping reflections in powder diffractograms. Electron diffraction patterns with satisfactory quality are selected through a deep convoluted neural network and matched to a library of pre‐calculated diffraction patterns, corresponding to a set of selected carbide crystal structures. The quantitative results from the automated particle analysis are in good agreement with the phases identified by powder profile refinement.

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Formation, structure and magnetism of the γ-(Fe,M)23C6 (M = Cr, Ni) phases: A first-principles study

Cited by 40 publications

References 74 publications

Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23−xFe x C6 (x = 0–3) carbides

Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23−xFe x C6 (x = 0–3) carbides

First‐Principles Study of Structure, Magnetic Properties, and Stability of η‐Carbides (M,Fe)₃W₃C (M = Ti, V, Cr, Mn, Co, and Ni)

Quantitative Phase Analysis for Carbide Characterization in Steel Using Automated Electron Diffraction

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Formation, structure and magnetism of the γ-(Fe,M)23C6 (M = Cr, Ni) phases: A first-principles study

Cited by 40 publications

References 74 publications

Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23−xFe x C6 (x = 0–3) carbides

Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23−xFe x C6 (x = 0–3) carbides

First‐Principles Study of Structure, Magnetic Properties, and Stability of η‐Carbides (M,Fe)3W3C (M = Ti, V, Cr, Mn, Co, and Ni)

Quantitative Phase Analysis for Carbide Characterization in Steel Using Automated Electron Diffraction

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First‐Principles Study of Structure, Magnetic Properties, and Stability of η‐Carbides (M,Fe)₃W₃C (M = Ti, V, Cr, Mn, Co, and Ni)