Structural properties and bonding characteristic of interfaces between VN and VC from density functional calculations

Lv, Z.Q.; Xiao, Shuyang; Zhang, Xiao; Qian, Lihe; Wang, W.; Zhou, Yefei; Fu, Weijie

doi:10.1016/j.jallcom.2017.04.325

Cited by 14 publications

(5 citation statements)

References 25 publications

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“…In contrast, the lath-shaped M was obviously refined after a 0.5%V addition in the laser-cladding MSS coating, as seen in Figure 5a. The addition of V element can promote the formation of VN [23], and the intragranular nucleation of maretnsite/ferrite on VN precipitates leads to a remarkable decrease in the grain size [9,10]. Similar as shown in Figure 4c, there are two granular particles with different sizes present in the V-bearing coating in Figure 5c.…”

Section: Microstructure Characterizationmentioning

confidence: 51%

“…It is worth noting that the chemical bonding between the atom V and the neighbor atom C/N shows both covalent and ionic characteristics. An electron exchange may take place between the atom V and the atom C/N along the V-C/N direction, however, the N atom can obtain more electrons from V in comparison to the C atom [23]. In fact, the iconicity of V-N is stronger than that of V-C due to the larger charge of N atom than C atom.…”

Section: Microstructure Characterizationmentioning

confidence: 99%

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Influence of Vanadium Microalloying on Microstructure and Property of Laser-Cladded Martensitic Stainless Steel Coating

Zhu

et al. 2020

Materials

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Martensitic stainless steel (MSS) coatings with different vanadium (V) contents (0–1.0 wt%) by microalloying have been successfully fabricated utilizing a unique laser cladding technique. The microstructure and properties of the resulting MSS coatings, with and without element V addition, have been carefully investigated by various advanced techniques, including XRD, SEM, TEM, microhardness tester, universal material testing machine, and electrochemical workstation. It was found that the V-free coating was mainly composed of martensite (M) and ferrite (F), trace M23C6 and M2N, while the V-bearing coatings consisted of M, F, M23C6, and VN nano-precipitates, and their number density increased with the increase of V content. The V microalloying can produce a significant impact on the mechanical properties of the resulting MSS laser-cladded specimens. As the V content increased, the elongation of the specimen increased, while the tensile strength and microhardness increased firstly and then decreased. Specifically, the striking comprehensive performance can be optimized by microalloying 0.5 wt% V in the MSS coating, with microhardness, tensile strength, yield strength, and elongation of 500.1 HV, 1756 MPa, 1375 MPa, and 11.9%, respectively. However, the corrosion resistance of the specimens decreased successively with increasing V content. The microstructure mechanisms accounting for the property changes have been discussed in detail.

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Section: Microstructure Characterizationmentioning

confidence: 51%

Section: Microstructure Characterizationmentioning

confidence: 99%

Influence of Vanadium Microalloying on Microstructure and Property of Laser-Cladded Martensitic Stainless Steel Coating

Zhu

et al. 2020

Materials

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“…There is no energy gap near to the Fermi level, which shows a metallic nature of VN. [ 41 ] The sharp peaks of V 3d and N 2p orbitals indicate their high electronic localization. After introducing substitutional oxygen atoms and V vacancies, the VN 0.8 O 0.64 still remains metallic in nature.…”

Section: Resultsmentioning

confidence: 99%

Revealing the Origin of Highly Efficient Polysulfide Anchoring and Transformation on Anion‐Substituted Vanadium Nitride Host

Shi

Dai

Jiang

et al. 2020

Adv Funct Materials

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Metal nitrides and quasi‐metallic compounds have been extensively employed as sulfur hosts for confining polysulfide shuttling and improving the electronic conductivity. Their electronic structures and surface chemical bonds significantly determine the adsorption and catalytic abilities for polysulfide. However, the surface compositions of the reported metal nitrides and their sulfur anchoring mechanisms are still controversial. Herein, the authors demonstrate the anion‐substituted mechanism from vanadium oxide, oxynitride to nitride during ammonia‐annealing process and systematically unravel the long‐range disorder rock‐salt structure of vanadium oxynitride with abundant vanadium (V) and nitrogen (N) vacancies by synchrotron X‐ray absorption spectra, atomic pair distribution function, and density functional theory calculation. The defect‐rich vanadium oxynitride that is previously considered as vanadium nitride possesses the enhanced electron delocalization of V, N, and oxygen (O) atoms. It strengthens the polar LiN/O and VS bonds, especially near V vacancy, resulting in a strong polar adsorption for polysulfide. Meanwhile, the vanadium oxynitride effectively catalyzes the breaking and conversion of polysulfide, improving the reduction kinetics during discharge process. The bifunctional effects render the excellent cycling and rate performances. This work deeply understands the sulfur redox mechanisms on vanadium oxynitride and nitride and promotes the developments of the quasi‐metallic compounds/sulfur cathodes in Lithium‐sulfur battery.

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“…The formation enthalpy (ΔH f ) of Ti x S y C z of the elements (hcp-Ti, rhombic sulfur and graphite) can be shown as: ΔEf=normalE(TixSyCz)−xE(Ti)−yE(S)−zE(C)normalx+normaly+normalz The formation enthalpy equals the calculated formation energy (ΔE f ), i.e., ∆H f = ∆E f , when the zero-vibration contribution is ignored at T = 0 K and p = 0 Pa [32,33]. The formation energy can represent the thermo-stability of Ti x S y C z (Table 1).…”

Section: Resultsmentioning

confidence: 99%

Structural Properties and Phase Stability of Primary Y Phase (Ti2SC) in Ti-Stabilized Stainless Steel from Experiments and First Principles

et al. 2019

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The morphology and microstructural evaluation of Y phases in AISI 321 (a Ti-stabilized stainless steel) were characterized after hot deformation. The electronic structure and phase stability of titanium carbosulfide were further discussed by first-principle calculations. It was found that Y phases, like curved strips or bones in AISI 321 stainless steel, mostly show a clustered distribution and are approximately arranged in parallel. The width of the Y phase is much less than the length, and the composition of the Y phase is close to that of Ti2SC. Y phases have exceptional thermal stability. The morphology of Y phases changed considerably after forging. During the first calculations, the Ti2SC with hexagonal structure does not spontaneously change into TiS and TiC; however Ti4S2C2 (Z = 2) can spontaneously change into the two phases. The Ti–S bonds are compressed in Ti4S2C2 cells, which leads to poor structural stability for Ti4S2C2. There is a covalent interaction between C/S and Ti, as well as an exchange of electrons between Ti and S/C atoms. Evidently, the mechanical stability of Ti4S2C2 is weak; however, Ti2SC shows high stability. Ti2SC, as a hard brittle phase, does not easily undergo plastic deformation.

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Structural properties and bonding characteristic of interfaces between VN and VC from density functional calculations

Cited by 14 publications

References 25 publications

Influence of Vanadium Microalloying on Microstructure and Property of Laser-Cladded Martensitic Stainless Steel Coating

Influence of Vanadium Microalloying on Microstructure and Property of Laser-Cladded Martensitic Stainless Steel Coating

Revealing the Origin of Highly Efficient Polysulfide Anchoring and Transformation on Anion‐Substituted Vanadium Nitride Host

Structural Properties and Phase Stability of Primary Y Phase (Ti2SC) in Ti-Stabilized Stainless Steel from Experiments and First Principles

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