Electronic properties, magnetic properties and phase stability of alloyed cementite (Fe,M)3C (M=Co,Ni) from density-functional theory calculations

Wang, C.X.; Lv, Z.Q.; Fu, Weijie; Li, Y.; Sun, Shuhui; Wang, B.

doi:10.1016/j.solidstatesciences.2011.06.004

Cited by 24 publications

(13 citation statements)

References 24 publications

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“…The DOSs of the alloyed cementite are similar with that of cementite and can be divided into three regions: the lowest valence band, the upper valence band, and the conduction unoccupied states. The basic features of DOSs are also similar with previous calculations on other alloyed cementite . There is no energy gap near the Fermi level, indicating a metallic nature of the alloyed cementite.…”

Section: Resultssupporting

confidence: 85%

“…Recent calculation confirmed that the partitioning behavior of alloying elements can be correctly described by partitioning enthalpies rather than by formation enthalpies . Moreover, many alloyed cementite, such as cementite with the substitution of Si , Mn , Cr , Co, and Ni , received profound studies to understand the effect of addition of alloying element on the steels via changing the properties of cementite.…”

Section: Introductionmentioning

confidence: 99%

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Density functional theory study of the influence of Ti and V partitioning to cementite in ferritic steels

Wang

Xie

Zhao

et al. 2014

Physica Status Solidi (b)

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We perform density functional theory calculations to investigate the partitioning behavior of Ti and V between cementite and ferrite. The energetics show that Ti and V partition to cementite. The chemical bonds in Ti-and V-substituted cementite are stronger than that of cementite, and these alloyed cementite are more stable than cementite. Furthermore, the elastic properties of alloyed cementite are investigated.Ferromagnetic Ti-and V-substituted cementite are mechanically stable, but non-magnetic Ti-and V-substituted cementite are mechanically unstable. Ti and V partitioning can enhance the resistance to shear strain, the stiffness and the stability against shear of ferromagnetic cementite. Finally, we present the electronic structures to understand the bonding properties of the alloyed cementite.

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Section: Resultssupporting

confidence: 85%

Section: Introductionmentioning

confidence: 99%

Density functional theory study of the influence of Ti and V partitioning to cementite in ferritic steels

Wang

Xie

Zhao

et al. 2014

Physica Status Solidi (b)

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“…Lv and co-workers [7,8] calculated the electronic and magnetic properties of Fe 3 C (ε and θ) and Fe 2 C (ε and η) using the pseudopotential plane-wave within the density functional theory, and pointed out the differences in mechanical stability, formation energy and magnetic properties between them. Some researchers [9][10][11][12] also studied the phase stability and electronic structure of alloying carbides in steels. Zhou et al [9] calculated the electronic structure and formation energy of Fe 11 CrC 4 and Fe 10 Cr 2 C 4 with the Cambridge Serial Total Energy Package (CASTEP) code.…”

Section: Introductionmentioning

confidence: 99%

“…Zhou et al [9] calculated the electronic structure and formation energy of Fe 11 CrC 4 and Fe 10 Cr 2 C 4 with the Cambridge Serial Total Energy Package (CASTEP) code. Lv et al [10,11] studied the magnetic properties and phase stability of cementite-type (Fe,M) 3 C (M¼Cr/Mn/Co/Ni) by means of the pseudopotential-based density functional theory. Recently Gou et al [12] studied the electronic structures and phase stability of χ-carbides (Fe,Mn) 5 C 2 using first-principles technique, and confirmed that Mn enhanced the stability of χ-carbides.…”

Section: Introductionmentioning

confidence: 99%

“…Cr and Mn doping also affect the magnetic characters of these carbides and alloys [10][11][12]14,15], which also play an important role in the design and improvement of materials. In order to make clear the effect of Cr doping on the magnetic properties of χ-carbides, the magnetic moments of χ-Fe 5 À x Cr x C 2 (x ¼1-5) and each atom are also calculated from the electronic structure.…”

Section: Introductionmentioning

confidence: 99%

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Effect of Cr on electronic and magnetic properties of χ-carbide (Fe,Cr)5C2

Wang

Zhang

et al. 2015

Journal of Magnetism and Magnetic Materials

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Ab Initio Study of Alloying Impact on the Stability of Cementite in Transformation‐Induced Plasticity‐Assisted Advanced Steels

et al. 2022

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Transformation‐induced plasticity (TRIP) steels from the third generation of advanced high‐strength steels (AHSS) contain Si additions to prevent the formation of carbides. Cementite (Fe3C) is a prototype among the carbides, and despite the importance of the influence of alloying elements on its stability, mechanisms by which the elements act have not been clarified so far. Herein, ab initio calculations are employed to study the impact of several alloying elements, including Al, Cr, Mg, Mn, and Si, on the stability of cementite. Partitioning energies are calculated to determine the segregation tendency of alloying elements between the phases such as ferrite, austenite, and cementite. The change in formation energy between the alloyed cementite and the pure cementite is then used to quantify the phase (de)stabilization. Therefore, both the partitioning energy and the change in formation energy must be considered together in a multiphase alloy system to make statements about the effect of alloying elements on the cementite stability are proposed. In addition, the effects of the technically most important elements Al and Si on the mechanical properties of cementite are calculated using the stress–strain method. Both the elements are found to increase the elastic stability of cementite.

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Electronic properties, magnetic properties and phase stability of alloyed cementite (Fe,M)3C (M=Co,Ni) from density-functional theory calculations

Cited by 24 publications

References 24 publications

Density functional theory study of the influence of Ti and V partitioning to cementite in ferritic steels

Density functional theory study of the influence of Ti and V partitioning to cementite in ferritic steels

Effect of Cr on electronic and magnetic properties of χ-carbide (Fe,Cr)5C2

Ab Initio Study of Alloying Impact on the Stability of Cementite in Transformation‐Induced Plasticity‐Assisted Advanced Steels

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