Formation mechanism of stable NbC carbide phase in Nb-1Zr-0.1C (wt.%) alloy

Vishwanadh, B.; Arya, A.; Tewari, R.; Dey, G.K.

doi:10.1016/j.actamat.2017.11.007

Cited by 30 publications

(3 citation statements)

References 47 publications

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“…NbC and TiC have the same space group of Fm 3 m (225), that is, a typical NaCl-type face-centered cubic structure. , Metal atoms occupy the prismatic and body-centered positions of the face-centered cubic. Six face-centered C atoms form a regular octahedron.…”

Section: Resultsmentioning

confidence: 99%

First-Principle Study on the Stability of Lightly Doped (Nb_1–xTi_x)C Complex Carbides and Their Verification in 1045 Steel

Zhu

Zhai

et al. 2021

ACS Omega

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The mixing Gibbs free energy and formation enthalpy difference of different Ti-doped (Nb 1−x Ti x )C complex carbides were calculated using the Cambridge Serials Total Energy Package (CASTEP) module of Materials Studio 2019 software. The calculation results predict that (Nb 1−x Ti x )C complex carbides have higher stability than pure NbC and TiC. Therefore, three lightly Ti-doped (Nb 1−x Ti x )C complex carbides with theoretical densities close to that of the 1045 steel were designed for calculations. The calculation results show that the formation energy of (Nb 1−x Ti x )C complex carbides decreases with an increase in the Ti content. These designed (Nb 1−x Ti x )C complex carbides have mechanical stability, and their bulk modulus, shear modulus, Young's modulus, and hardness are all lower than those of pure NbC. The electronic performance results show that these three structures show good conductivity, and the 3d orbitals of Ti atoms and the 4d orbitals of Nb atoms are strongly hybridized with the 2p orbitals of C atoms. The Nb−C and Ti−C bonds exhibit strong covalent bonds. To verify the stability of the (Nb 1−x Ti x )C complex carbides, the prepared (Nb 0.8 Ti 0.2 )C complex carbide was added to the 1045 steel as a refiner. After observing under a transmission electron microscope (TEM), we found that the (Nb 0.8 Ti 0.2 )C complex carbide could exist stably as a face-centered cubic structure, which provided a method for the design and synthesis of complex carbides used for refiners.

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Section: Resultsmentioning

confidence: 99%

First-Principle Study on the Stability of Lightly Doped (Nb_1–xTi_x)C Complex Carbides and Their Verification in 1045 Steel

Zhu

Zhai

et al. 2021

ACS Omega

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“…With high hardness, high elastic modulus, high melting point, chemical inertness, Niobium carbide (NbC) has been applied in many engineering fields [1][2]. Numerous studies have been reported that NbC can be used as a special additive to reinforce the comprehensive mechanical properties of alloys by refining their microstructure [3][4].…”

Section: Introductionmentioning

confidence: 99%

Heterogeneous nucleation interface between LaAlO3 and niobium carbide: First-principles calculation

Song

Rao

et al. 2022

Applied Surface Science

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“…Niobium carbide, due to its attractive properties such as high hardness, high elastic modulus, high melting point, chemical inertness, etc. has been applied in engineering fields [1]. As strengthening phase, NbC plays a major role in improving the strength of various alloy systems such as Cu-based alloy, Ni-based alloy, Fe-based alloy and so on [2][3][4].…”

Section: Introductionmentioning

confidence: 99%

Structure and properties of YAlO3/NbC heterogeneous nucleation interface: First principles calculation and experimental research

Shi

Liu

Zhou

et al. 2019

Journal of Alloys and Compounds

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Structure and properties of YAlO3/NbC heterogeneous nucleation interface: First principles calculation and experimental research http://researchonline.ljmu.ac.uk/id/eprint/9834/ Article LJMU has developed LJMU Research Online for users to access the research output of the University more effectively. , Q (2018) Structure and properties of YAlO3/NbC heterogeneous nucleation interface: First principles calculation and experimental research. Journal of Alloys and Compounds, 773. pp. AbstractThe characteristics of YAlO3/NbC heterogeneous nucleation interface are strongly associated with the interfacial structure, electronic construction and properties. The lattice mismatch between low index crystal faces of YAlO3 and NbC was calculated by using the Bramfitt twodimensional lattice mismatch theory. The work of adhesion, interfacial energy and electronic structure of the YAlO3(001)/NbC(100) interface structures were calculated by the first principles method. The charge density difference, electron localization function and crystal orbits overlap population were adopted to analyze the charge transfer and bond characteristics. The microstructure of surfacing alloy was observed by transmission electron microscopy (TEM). The results show that, the two-dimensional lattice mismatch of YAlO3(001)-NbC (100) interface is 5.4%, which testifies that YAlO3 can meet the lattice structure condition of being an effective heterogeneous nucleus of NbC. In all interface structures, the work of adhesion of C-O2 model is the largest (Wad=6.558 J/m 2 ) and the interfacial energy of C-Y model is the smallest (=0.54J/m 2 ). It can be confirmed that the C-Y interface structure is the most stable one, whose interfacial energy is the smallest. The chemical bonds between interface atoms of all models are major covalent bonds and few metal bonds. The calculation results indicate that YAlO3(001) slab and NbC(100) slab can form a stable interface structure. The TEM results verify that the rare earth compound in NbC particle is YAlO3. In addition, NbC growth encircling YAlO3 and they are combined tightly. Therefore, YAlO3 can act as the effective heterogeneous nucleus of NbC and refine it.

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Formation mechanism of stable NbC carbide phase in Nb-1Zr-0.1C (wt.%) alloy

Cited by 30 publications

References 47 publications

First-Principle Study on the Stability of Lightly Doped (Nb_1–xTi_x)C Complex Carbides and Their Verification in 1045 Steel

First-Principle Study on the Stability of Lightly Doped (Nb_1–xTi_x)C Complex Carbides and Their Verification in 1045 Steel

Heterogeneous nucleation interface between LaAlO3 and niobium carbide: First-principles calculation

Structure and properties of YAlO3/NbC heterogeneous nucleation interface: First principles calculation and experimental research

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Formation mechanism of stable NbC carbide phase in Nb-1Zr-0.1C (wt.%) alloy

Cited by 30 publications

References 47 publications

First-Principle Study on the Stability of Lightly Doped (Nb1–xTix)C Complex Carbides and Their Verification in 1045 Steel

First-Principle Study on the Stability of Lightly Doped (Nb1–xTix)C Complex Carbides and Their Verification in 1045 Steel

Heterogeneous nucleation interface between LaAlO3 and niobium carbide: First-principles calculation

Structure and properties of YAlO3/NbC heterogeneous nucleation interface: First principles calculation and experimental research

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First-Principle Study on the Stability of Lightly Doped (Nb_1–xTi_x)C Complex Carbides and Their Verification in 1045 Steel

First-Principle Study on the Stability of Lightly Doped (Nb_1–xTi_x)C Complex Carbides and Their Verification in 1045 Steel