Modeling Interfacial Evolutions at Atomistic Scale in the Process of Titanium Oxide Inducing Ferrite Nucleation in Steels

Yuan, Xinghu; Wang, Guocheng

doi:10.1021/acs.cgd.1c01433

Cited by 10 publications

(4 citation statements)

References 65 publications

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“…Figure presents the construction of 16 heterojunction (S1–S16) of NiO(100) matching with anatase TiO 2 (101) through different termination surfaces based on the lattice mismatch theory. , As can be observed, two support modes were considered for first-principles calculations, including NiO(100) supported TiO 2 (101) (Figure a–h) and TiO 2 (101) supported NiO(100) (Figure i–p). The binding energy ( E b ) can evaluate the stability of the NiO-TiO 2 heterojunction, which is defined as , E normalb = E NiO − TiO 2 − E NiO − E TiO 2 where E NiO‑TiO 2 , E NiO , and E TiO 2 represent the total energy of NiO-TiO 2 heterojunction, NiO, and TiO 2 , respectively.…”

Section: Resultsmentioning

confidence: 99%

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Insights into Selective Mechanism of NiO-TiO₂ Heterojunction to H₂ and CO

Nie,

Li,

Tao

et al. 2023

ACS Sens.

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The construction of p-n heterojunctions has become a widely adopted strategy for achieving the selective detection of reducing gases, including H 2 and CO. Nevertheless, the elucidation of the gas selectivity mechanism at the nanoscale remains elusive. First-principle calculations provide an attractive avenue for comprehending the influence of coordination structures on gas-sensitive selectivity, thereby unveiling the structure−activity relationship of p-n heterojunction sites. In this study, we investigate the selective adsorption behavior of H 2 and CO on a NiO-TiO 2 heterojunction using density functional theory. The results of d-band center analysis confirm that the NiO-TiO 2 heterojunction with adsorbed oxygen significantly enhances the adsorption stability of reducing gases. Intriguingly, our calculations reveal that H 2 has a higher affinity for adsorbed oxygen on the heterojunction surface compared to that of CO, corresponding to a lower H 2 adsorption energy. Density of states (DOS) results indicate that the NiO-TiO 2 heterojunction, with preadsorbed oxygen, exhibits ultrahigh selectivity with an n-type gas-sensitive response to H 2 , effectively eliminating the cross-sensitivity observed with CO, as confirmed by gas-sensitive characterization research. The sensing mechanism of the NiO-TiO 2 heterojunction's selective detection of H 2 without interference from CO can be visually explained by electron transfer and potential barrier changes, paving the way for future developments in novel, selective gas-sensitive materials.

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Section: Resultsmentioning

confidence: 99%

“…41−43 Figure 2 presents the construction of 16 heterojunction (S1−S16) of NiO(100) matching with anatase TiO 2 (101) through different termination surfaces based on the lattice mismatch theory. 44,45 As can be observed, two support modes were considered for first-principles calculations, including NiO(100) supported TiO…”

Section: ■ Computational Sectionmentioning

confidence: 99%

Insights into Selective Mechanism of NiO-TiO₂ Heterojunction to H₂ and CO

Nie,

Li,

Tao

et al. 2023

ACS Sens.

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“…The solute elements in steel, such as Mn, were poor around the inclusions. Their contents were significantly reduced within a certain range around the inclusions and a Mn-poor zone was formed, resulting in the local composition changes and inducing the IAF nucleation [34][35][36]. The inclusion point analysis of the welding HAZ in added-Ca steel is shown in Figure 11.…”

Section: Iaf Nucleation Mechanism Induced By Local Composition Changementioning

confidence: 99%

“…The chemical composition point analysis results of the inclusions in the welding HAZ in added-Ca steel are shown in Table 6. tents were significantly reduced within a certain range around the inclusio poor zone was formed, resulting in the local composition changes and ind nucleation [34][35][36]. The inclusion point analysis of the welding HAZ in add shown in Figure 11.…”

Section: Iaf Nucleation Mechanism Induced By Local Composition Changementioning

confidence: 99%

Effect of Ca Addition on Inclusions of Welding Heat-Affected Zone in Pressure Vessel Steels

Liu,

Li,

Wang

et al. 2023

Coatings

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Pressure vessel steels are used in the manufacture of tanks for the storage of gases, chemical materials and oil. To meet the increasing production demands, high-wire-energy welding is widely used in the manufacture of pressure vessel steels. This means that the weldability of pressure vessel steels needs to be improved. Therefore, in order to reveal the microalloying effect of Ca in pressure vessel steel, this study took a commonly used pressure vessel steel as the research object, and three groups of experimental steels with different Ca mass fractions were prepared using vacuum metallurgy, controlled rolling and controlled cooling. Welding heat simulation technology was used to simulate the welding heat of experimental steel and the welding heat-affected zone (HAZ) was investigated. The inclusions of the welding HAZ in the experimental steels were observed by using a metallographic microscope and scanning electron microscope (SEM). The mechanism of intragranular acicular ferrite (IAF) nucleation induced by the inclusions containing Ca elements in the welding HAZ of pressure vessel steels was also discussed. The research results show that the addition of Ca increased the number density of effective inclusions in the welding HAZ of the experimental steel up to 535.60 pieces/mm2. The addition of the Ca element was beneficial for producing more pinning inclusions in the experimental steel welding HAZ under the experimental conditions, and the inclusions were mainly elliptical oxide complex inclusions of Ca-Si with a size of about 2 μm. Meanwhile, Al2O3 and MnS were precipitated. After the addition of Ca elements, Mn-poor regions appeared around the inclusions containing Ca in the welding HAZ. IAF nucleation was mainly induced by the local compositional change mechanism and supplemented by the stress–strain energy mechanism and inert interface energy mechanism. This study provides a valuable reference for optimizing the welding process of pressure vessel steels and is of great importance for understanding the IAF nucleation mechanism of Ca-containing inclusions in the welding HAZ of pressure vessel steels.

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First‐Principles Calculation and In Situ Observation on the Precipitation of Inclusions during Solidification of a High Sulfur Steel

Yang,

Ren,

Wang

et al. 2024

steel research int.

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The precipitation process of inclusions in the high sulfur steel with the cerium addition is observed using the high‐temperature confocal scanning laser microscope (CSLM). Rare earth (Re) inclusions formed in the molten steel, and MnS inclusions precipitate along grain boundaries or on oxide cores at the end of solidification. With the addition of cerium, the average aspect ratio of inclusions in the steel decreases from 6.5 to 5.0, and the addition of cerium effectively modifies the elongated MnS. Thermodynamic calculations show the inclusion transformation during solidification, yet it lacked the formation of Ce2O2S and Re sulfides. According to the first‐principles calculation, the priority of the inclusion formation was Ce2O3 > CeAlO3, Ce2O2S > CeS > Ce3S4 > MnS. The stability of MnS inclusions is much lower than that of cerium‐containing inclusions. It is in situ observed that the addition of cerium promotes the formation of cerium‐containing inclusions and reduces the precipitation of MnS in the high sulfur steel.

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Modeling Interfacial Evolutions at Atomistic Scale in the Process of Titanium Oxide Inducing Ferrite Nucleation in Steels

Cited by 10 publications

References 65 publications

Insights into Selective Mechanism of NiO-TiO₂ Heterojunction to H₂ and CO

Insights into Selective Mechanism of NiO-TiO₂ Heterojunction to H₂ and CO

Effect of Ca Addition on Inclusions of Welding Heat-Affected Zone in Pressure Vessel Steels

First‐Principles Calculation and In Situ Observation on the Precipitation of Inclusions during Solidification of a High Sulfur Steel

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Modeling Interfacial Evolutions at Atomistic Scale in the Process of Titanium Oxide Inducing Ferrite Nucleation in Steels

Cited by 10 publications

References 65 publications

Insights into Selective Mechanism of NiO-TiO2 Heterojunction to H2 and CO

Insights into Selective Mechanism of NiO-TiO2 Heterojunction to H2 and CO

Effect of Ca Addition on Inclusions of Welding Heat-Affected Zone in Pressure Vessel Steels

First‐Principles Calculation and In Situ Observation on the Precipitation of Inclusions during Solidification of a High Sulfur Steel

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Insights into Selective Mechanism of NiO-TiO₂ Heterojunction to H₂ and CO

Insights into Selective Mechanism of NiO-TiO₂ Heterojunction to H₂ and CO