First-principles calculations on LaAlO3 as the heterogeneous nucleus of austenite

The first-principles method was employed to perform the convergence calculations on the Cr 2 N and £-Fe surfaces respectively, which compose the Cr 2 N(0001)/£-Fe(1-11) interface, the stability of Cr 2 N(0001) surface was also analyzed, to built OT and HCP stacking sequences with N atom terminated interface models. On this basis, the ideal adhesion work, stability and electronic structure of the Cr 2 N/£-Fe interfaces were calculated, and the formation mechanism of the interfaces in high nitrogen steel was investigated. The result show that the OT stacking interface has a larger ideal adhesion work, and smaller interface energy over the entire range of Cr chemical potentials, which indicate that the interface with OT stacking structure is more stable than the HCP stacking one. From the electronic structure, there is a strong ionic bond between the N and Fe atoms at the interface region in the OT model, and DOS peaks of the same Fe move to the bonding area apparently as well, so that the interface structure is more stable.

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“…23) To further investigate the stability of Cr 2 N(0001)/£-Fe(1-11) interface thermodynamically, 24) we calculated the interface energy by: …”

Section: Stability Of Cr 2 N(0001)/£-fe(1-11) Interfacementioning

confidence: 99%

First-Principles Study of Cr<sub>2</sub>N/γ-Fe Interface in High Nitrogen Steel

Wang

Gao²,

Yang

et al. 2015

Mater. Trans.

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“…And the core powders were composed of graphite, ferrochromium, ferrovanadium, ferromanganese, ferrosilicon, ferrotitanium and aluminum-magnesium alloy. Based on our prior experiences [20][21][22][23], the additions of Y 2 O 3 were 0, 0.63, 2.54 and 5.08 wt%, respectively.…”

Section: Experimental Materials and Methodsmentioning

confidence: 99%

“…Liu et al [19] studied that refinement of La 2 O 3 on M 7 C 3 carbide in the hypereutectic Fe-Cr-C alloy and laser cladding layer present the highest abrasion resistance when La 2 O 3 additive is 4 wt%. In our previous work, La 2 O 3 , CeO 2 and their sulfur oxides as heterogeneous nuclei of primary austenite for middle-high carbon steel [20,21], that of ferrite for medium carbon steel [22], and that of primary carbide for hypereutectic Fe-Cr-C coatings [23] were investigated, respectively. Moreover, past studies focused on the properties of additives with macro size.…”

Section: Introductionmentioning

confidence: 99%

Influence of Nano-Y2O3 on Wear Resistance of Hypereutectic Fe–Cr–C Hardfacing Coating

et al. 2015

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The aim of this study was the investigation of the effect of different Y 2 O 3 additives on wear resistance of the hypereutectic Fe-Cr-C hardfacing coatings. The microstructures were observed by optical microscopy, field emission scanning electron microscopy and transmission electron microscopy, respectively. Meanwhile, the hardness was measured and the wear resistance was evaluated. Finally, the role of Y 2 O 3 was discussed. The microstructures of the coatings consist of the primary (Cr, Fe) 7 C 3 carbide and eutectic structure [austenite ? (Cr, Fe) 7 C 3 carbide]. Moreover, Y 2 O 3 can refine the M 7 C 3 carbide and improve the wear resistance of coatings obviously. Y 2 O 3 can absorb at the surface of the M 7 C 3 carbide and improve the wear resistance of the hypereutectic Fe-Cr-C hardfacing coatings.

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First‐principles study of the TiN(111)/ZrN(111) interface

Wang

Liu

Yang

et al. 2017

Surface & Interface Analysis

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The TiN(111)/ZrN(111) interface was studied by first-principles method to provide the theoretical basis for developing the TiN/ZrN coatings. Twelve geometry structures of TiN(111)/ ZrN(111) interfaces were established. The calculated interfacial work of adhesion reveals that the N-terminated TiN/N-terminated ZrN interface with TL site shows the strongest stability.For this TiN(111)/ZrN(111) interface, the results of the partial density of state indicate that the chemical bonding at the interface appeals both ionic and covalent characteristic, which is same as that in the bulk materials. The partial density of states for Zr, Ti, and N atoms at the interface are very similar with those in the bulk, which reveals that the electronic structure transition at the interface is smooth. The results of charge density and charge density difference demonstrate that the lost charge of Ti atom is larger than that of Zr atom, indicating that TiN is more ionic than ZrN. Calculations of the work of fracture indicate that the mechanical failure of the ZrN(111)/ TiN(111) interface will take place at the interface. Besides that, the calculation result of the TiN(111)/ZrN(111) interface implies that the TiZrN 2 phase might be formed at the interface because the contacting of the N-N bond is the most stable.

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First-principles calculations on LaAlO3 as the heterogeneous nucleus of austenite

Cited by 17 publications

References 42 publications

First-Principles Study of Cr<sub>2</sub>N/γ-Fe Interface in High Nitrogen Steel

First-Principles Study of Cr<sub>2</sub>N/γ-Fe Interface in High Nitrogen Steel

Influence of Nano-Y2O3 on Wear Resistance of Hypereutectic Fe–Cr–C Hardfacing Coating

First‐principles study of the TiN(111)/ZrN(111) interface

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First-principles calculations on LaAlO3 as the heterogeneous nucleus of austenite

Cited by 17 publications

References 42 publications

First-Principles Study of Cr<sub>2</sub>N/&gamma;-Fe Interface in High Nitrogen Steel

First-Principles Study of Cr<sub>2</sub>N/&gamma;-Fe Interface in High Nitrogen Steel

Influence of Nano-Y2O3 on Wear Resistance of Hypereutectic Fe–Cr–C Hardfacing Coating

First‐principles study of the TiN(111)/ZrN(111) interface

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First-Principles Study of Cr<sub>2</sub>N/γ-Fe Interface in High Nitrogen Steel

First-Principles Study of Cr<sub>2</sub>N/γ-Fe Interface in High Nitrogen Steel