First-Principles Calculation on the Stable Structure and Adhesive Strength of Ni/Fe(100) or Cu/Fe(100) Interfaces

亮太, 中西; 浩治, 末岡; 世弐, 芝; 征史郎, 福谷; 実, 日野; 浩二, 村上

doi:10.2320/jinstmet.71.1024

Cited by 6 publications

(4 citation statements)

References 8 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…FeO surface is modelled by a six layer FeO slab (two layers are allowed to relax), and the lattice constant is fixed to the theoretical FeO lattice constant ( a theory = 0·4298 nm, a exp = 0·4334 nm). Note that the results of this study agree well with the experimental values of Nakanishi et al 13 for lattice constants. In this study, the electronic structure of the oxide/alloy interface is studied using generalised gradient approximations within DFT.…”

Section: Methodssupporting

confidence: 92%

Combined first principle and experimental study of oxide/alloy interface evolution during hot rolling 430 stainless steels

Han

Sun

et al. 2011

Ironmaking & Steelmaking

View full text Add to dashboard Cite

A combined first principle and experimental study of the microstructural characteristics of oxide scales developed on type 430 stainless steel during hot rolling is presented. The oxide layer structures have been investigated by means of SEM, XPS and GDS. The oxide scales were found to have a multilayer structure with Si enrichment at the oxide/matrix interface and were identified as (Fe,Cr) 2 O 3 /(Fe,Cr) 3 O 4 /Cr 2 O 3 , FeO and Si rich region/Fe-Cr stainless steel from the outer to the inner layer. An atomistic model of the Fe-Cr/FeO interface has been generated through first principle methods based on density functional theory. Structural and electronic properties are compared to available experimental data and studied as they evolve across the Fe-Cr/FeO and Fe-Cr (Si)/FeO interface.

show abstract

Section: Methodssupporting

confidence: 92%

Combined first principle and experimental study of oxide/alloy interface evolution during hot rolling 430 stainless steels

Han

Sun

et al. 2011

Ironmaking & Steelmaking

View full text Add to dashboard Cite

show abstract

“…The formation enthalpy quantifies the level of difficulty in forming an intermetallic compound by measuring the amount of energy released or absorbed during substance reactions [28]. On the other hand, cohesive energy measures the work performed by external forces when a crystal disintegrates into individual atoms [29]. The formation enthalpies of per atom (∆H f ) and cohesive (E coh ) were calculated by the following formulae.…”

Section: Structural Stability Of the Mg 2 (Si X Pb 1−x ) Phasementioning

confidence: 99%

“…where E tot is the total energy of Mg measures the work performed by external forces when a crystal disintegrates into individual atoms [29]. The formation enthalpies of per atom (ΔHf) and cohesive (Ecoh) were calculated by the following formulae.…”

Section: Structural Stability Of the Mg 2 (Si X Pb 1−x ) Phasementioning

confidence: 99%

Morphology and Properties of Mg2Si Phase Modified by Pb in As-Cast Mg-2.5Si-xPb Alloys

Chen,

Yang,

Cui

et al. 2024

Materials

View full text Add to dashboard Cite

Pb plays an important role in determining the morphologies and mechanical properties of the Mg2Si phase in Mg-2.5Si-xPb alloys. As the amount of Pb increases from 0.4 wt.% to 1 wt.%, the primary Mg2Si phase is refined during solidification. Its morphologies transform from equiaxed-dendrite to polygonal and finally to roughly circular. The key reason for morphology evolution is the preferential adsorption of Pb atoms on Mg2Si {100} surfaces to suppress the growth rate along the ⟨100⟩ directions, which is demonstrated by the adsorption model based on first principles. In addition, the hardness of the Mg2Si phase decreases with the increasing solution content of Pb according to the results of the nanoindentation. With the addition of Pb at 1 wt.%, Pb content in the primary Mg2Si phase reaches a maximum of 0.4 wt.%, and the hardness of the primary Mg2Si phase reaches a minimum of 3.64 GPa. This reduction in hardness is attributed to the augmented ionic bond ratio resulting from the solution of Pb, which concurrently enhances the toughness of the Mg2Si phase.

show abstract

“…A hollow site may have a stable structure, depending on the kind of metal. 17) Therefore, in this paper, theoretical calculations were performed at both sites. The on-top site model and the hollow site model used for calculation are shown in Figs.…”

Section: Interface Model and Types Of Substrate Metalsmentioning

confidence: 99%

Wettability of Pure Metals with Liquid Sodium and Liquid Tin

2021

View full text Add to dashboard Cite

This study aims to control the wettability of pure transition metals by liquid sodium or liquid tin. Such wettability was evaluated by measuring the contact angles with the droplet method. Pure titanium, iron, nickel, copper, and molybdenum metals were selected as specimens in this experiment. All experiments were conducted in an environment with high pure argon gas and extremely low moisture to avoid the influence of oxygen on the liquid metals. The measurement temperature was just above the melting temperature of each liquid metal. Results showed that in both liquid sodium and liquid tin, the measured contact angle changed depending on the atomic number of the substrate metal. The electronic structure of the interface between a liquid metal and a substrate metal was calculated by the molecular orbital method. Simple cluster models of the interface between the liquid metal and substrate transition metal were used in this calculation. The calculation results confirmed that the electronic state of the interface was expressed well. The magnitude of the atomic bonding between the liquid metal and substrate metal changed in accordance with the atomic number of the substrate metal, and the magnitude of the atomic bonding between the substrate metals changed similarly. There was an evident relationship between the atomic bonding ratio and the contact angle. The atomic bonding ratio is the ratio of the liquid-metal-substrate metal-atomic bonding to the substrate metal atomic bonding. This finding implies that the atomic bonding affected the wettability between the liquid metal and the substrate metal. The atomic bonding was obtained as one of the indications was obtained to control the wettability by liquid metal.

show abstract

First-Principles Calculation on the Stable Structure and Adhesive Strength of Ni/Fe(100) or Cu/Fe(100) Interfaces

Cited by 6 publications

References 8 publications

Combined first principle and experimental study of oxide/alloy interface evolution during hot rolling 430 stainless steels

Combined first principle and experimental study of oxide/alloy interface evolution during hot rolling 430 stainless steels

Morphology and Properties of Mg2Si Phase Modified by Pb in As-Cast Mg-2.5Si-xPb Alloys

Wettability of Pure Metals with Liquid Sodium and Liquid Tin

Contact Info

Product

Resources

About