Theoretical study of the substitutional solute effect on the interstitial carbon in nickel-based alloy

Zhang, Xun; Ren, Cuilan; Han, Han; Ye, Xiang‐Xi; Kuo, E. Y.; Wang, Chengbin; Zhang, Wei; Jiang, Li; Lumpkin, Gregory R.; Huai, Ping; Zhu, Zhiyuan

doi:10.1039/c7ra01823a

Cited by 8 publications

(5 citation statements)

References 44 publications

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“…It means that Cr containing compounds can be easily formed, which also reveals the high attraction effect of Cr to H, C and N. The attractive interaction between Cr and interstitial was also reported in previous study. 34,39,40) However, in this work, no obvious attraction between C and Cr is found. Instead, it seems there is a strong repulsive interaction between C and Ni.…”

Section: (A) (B)contrasting

confidence: 54%

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Doping of Interstitials (H, He, C, N) in CrCoFeNi High Entropy Alloy: A DFT Study

et al. 2020

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The dissolution behavior of H, He, C and N in CrCoFeNi high entropy alloy (HEA) is studied by density functional theory calculation. Results show that the site preference of H, C and N in CrCoFeNi HEA is the octahedral site, while the site preference of He is the tetrahedral site. The dissolution energy of H in CrCoFeNi HEA is the lowest and that of He is the highest. The high dissolution energy of He is considered to be due to its closed-shell electronic structure. Moreover, results suggest that the H, He and N are more stable at the site with more Cr atoms, and C is more stable at the site with less Ni atoms. Furthermore, It is found that H, He, C and N have the effect in decreasing the magnetic moments of solutes in CrCoFeNi HEA. Electronic structure analysis shows that, for C and N, there is strong hybridization between them and solutes. It implies the chemical bonding between C, N and solutes is strong.

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Section: (A) (B)contrasting

confidence: 54%

“…The E dis is calculated by the following formula: 33,34) In further study, to systematically investigate the dissolution behavior of H, He, C and N, they are put at the different sites in CrCoFeNi HEA, and the E dis is calculated. For each interstitial, 24 different interstitial sites are considered.…”

Section: Dissolution Of H He C and N In Crcofeni Heamentioning

confidence: 99%

Doping of Interstitials (H, He, C, N) in CrCoFeNi High Entropy Alloy: A DFT Study

et al. 2020

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“…In summary, the growth of NCNTs on FN can be divided into three stages based on the growth rate and integrity of the substrate structure (the time division of each stage is based on 60 PPI FN): initial growth ( t = 0–30 min): at this stage, the growth rate of NCNTs is the slowest, and nickel nanoparticles have not been extensively lifted, but the surface of nickel skeleton has begun to form C–Ni structures, possibly C–Ni alloys and NiCNTs. It can be noted that the compressive strength of FN has increased at this stage, possibly because the carbon in nickel-based alloys can improve its hardness and strength . Stable growth ( t = 30–50 min): at this stage, NCNTs can already grow orderly at a stable rate.…”

Section: Resultsmentioning

confidence: 98%

“…The lattice structure of nickel is a face-centered cubic (FCC) structure, with nickel atoms distributed at eight vertices and six face centers of the hexahedral cell. The octahedral voids in the cell (where the carbon atoms are located in Figure a) can be doped with foreign atoms to form alloys, , and each unit cell contains four nickel atoms and four octahedral voids. The state where the voids are fully filled with carbon atoms is shown in Figure b, and the ratio of Ni to C atoms is 1:1.…”

Section: Resultsmentioning

confidence: 99%

“…It can be noted that the compressive strength of FN has increased at this stage, possibly because the carbon in nickel-based alloys can improve its hardness and strength. 33 Stable growth (t = 30−50 min): at this stage, NCNTs can already grow orderly at a stable rate. In order to maintain a balance between the growth rate and intensity of NCNTs@FN, we hope to control the growth of NCNTs at this stage.…”

Section: Mechanism Of Ncntsmentioning

confidence: 99%

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Mechanism of NCNTs Growth on Foamed Nickel and Thus-Prepared PS Hydrogenation High-Performance Carrier NCNTs@FN

Yan,

Cao,

Cao

et al. 2024

Langmuir

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Traditional heterogeneous catalysts are affected in the catalytic hydrogenation of PS by the scale effect, viscosity effect, adhesion effect, and conformational effect, resulting in poor activity and stability. Monolithic Pd-CNTs@FN catalysts could eliminate or weaken the impact of these negative effects. We grew nitrogen-doped carbon nanotubes (NCNTs) on monolithicfoamed nickel (FN) and investigate their growth mechanism. Meanwhile, the feasibility of using the NCNTs@FN carrier for PS hydrogenation reaction was also verified. The growth of NCNTs on FN can be divided into 3 stages: initial growth stage, stable growth stage, and supersaturation stage. Finally, a three-layer structure of NCNT layer, dense carbon layer, and FN skeleton is formed. Two types of structures, nickel-doped carbon nanotubes (NiCNTs) and C−Ni alloy, are formed by combining C and Ni, while four nitrogen-doped structures, N PD , N PR , N G , and N O , are formed by C and N. The prepared carrier exhibited an extremely outstanding specific surface area (2.829 × 10 6 cm 2 /g) and strength (no NCNTs falling off after 24 h 500 rpm agitation), as well as high catalytic activity for PS hydrogenation after loaded with Pd (2.13 ± 0.95 nm), with a TOF of up to 27.6 g PS /(g Pd •h). After 8 repetitions of the catalyst, there was no significant decrease in activity. This proves the excellent performance of Pd-NCNTs@FN in polymer hydrogenation reactions, laying a solid foundation for further research on the mechanism of NCNTs promoting PS hydrogenation and regulating the growth of NCNTs.

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Dislocation Substructure Analysis in γ′-Precipitated Ni-Based Alloy by X-Ray Diffraction Combined with Positron Annihilation

Yonemura

Inoue

2019

Metall Mater Trans A

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Theoretical study of the substitutional solute effect on the interstitial carbon in nickel-based alloy

Abstract: The carbon binding in nickel-based alloy with 3d, 4d and 5d transition metal solutes are investigated by using first-principles methods.

Cited by 8 publications

References 44 publications

Doping of Interstitials (H, He, C, N) in CrCoFeNi High Entropy Alloy: A DFT Study

Doping of Interstitials (H, He, C, N) in CrCoFeNi High Entropy Alloy: A DFT Study

Mechanism of NCNTs Growth on Foamed Nickel and Thus-Prepared PS Hydrogenation High-Performance Carrier NCNTs@FN

Dislocation Substructure Analysis in γ′-Precipitated Ni-Based Alloy by X-Ray Diffraction Combined with Positron Annihilation

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