Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations

Li, Yue; Dai, Jianhong; Song, Yan; Yang, Rui

doi:10.1016/j.commatsci.2017.08.020

Cited by 29 publications

(9 citation statements)

References 30 publications

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“…In addition, the reported surface energies range between 1.96-2.72 J/m 2 . Also, among the considered surfaces, the surface energies of Ti terminated, Ti and Nb stoichiometric were relatively higher [15]. More importantly, it was stated that the atomic termination has a significant impact on the surface stability of Ti2AlNb [16] and it was also consisted with previous research on TiAl surfaces.…”

Section: Introductionmentioning

confidence: 73%

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Surface Properties of Ti₂AlV (100) and (110) Surfaces Using First-Principle Calculations

Tshwane

Modiba

2022

MATEC Web Conf.

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Ti2AlV alloys are commonly employed as structural materials in electronics, metallurgy, and other industries because of their outstanding properties. Knowledge about their surface properties is lacking and limited at the atomic level. In this work, structural, electronic, and stabilities of Ti2AlV surfaces were investigated using the density functional theory approach. This study also looked at the surface energies and work functions of various surfaces. According to our findings, it was found that the (110) surface is thermodynamically stable with lower surface energy than the (100) surface. It was discovered that the surface energy increases with regard to the thickness of the surface slab. Furthermore, the work function of the (110) surface was found to be increasing than that of the (100) surface. Moreover, the work function was found to increase with increasing number of layers in both surfaces. The partial and total density of states of Ti2AlV (100) and (110) were also studied. It was also found that the Fermi level lies at the minimum curve in the TDOS graphs for the Ti2AlV (110) surface while lies at the maximum in (100) surface.

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Section: Introductionmentioning

confidence: 73%

“…Moreover, the first-principles approach was previously used to evaluate the surface stability of Ti2AlNb surfaces [15]. The estimated surface energies showed that the most stable surface of Ti2AlNb is the stoichiometric (010) surface.…”

Section: Introductionmentioning

confidence: 99%

Surface Properties of Ti₂AlV (100) and (110) Surfaces Using First-Principle Calculations

Tshwane

Modiba

2022

MATEC Web Conf.

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“…The O-phase Ti 2 AlNb surface model uses a 2 × 2 supercell of the (010) surface, 26 containing a total of 6 atomic layers and 48 atoms. Fig.…”

Section: Computational Detailsmentioning

confidence: 99%

“…When oxygen atoms are adsorbed, they are well bonded with Ti atoms and tend to form titanium oxides. 26 The oxidation products of the Ti 2 AlNb alloy are mainly TiO 2 and AlNbO 4 , while Al 2 O 3 mainly exists as an intermediate product. 27 Although the Ti element competes with Al and Nb elements in the oxidation process, the increase in oxygen partial pressure is conducive to the formation of TiO 2 .…”

Section: Introductionmentioning

confidence: 97%

Theoretical study of the effects of alloying elements on TiO₂/Ti₂AlNb interface adhesion properties

Li,

Shi,

Dai

et al. 2024

Phys. Chem. Chem. Phys.

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“…Currently, density functional theory (DFT) is a useful tool for studying the atomistic mechanisms of metal oxidation. [31,[31][32][33][34] Sung et al [34] investigated the adsorption and dissociation behavior of H 2 O on the Fe(100) surface, determining the first dissociation of H 2 O into the hydroxyl group (OH) and proton (H), as well as the subsequent dissociation of OH À into H þ O.…”

Section: Doi: 101002/srin202200691mentioning

confidence: 99%

High‐Temperature Oxidation of 60Si2Mn Spring Steel in Dry Air and Wet Air: Insights from an Experimental and First‐Principles Study

Zhao

Zhang

et al. 2023

steel research int.

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During the hot‐rolling process, the 60Si2Mn spring steel is exposed to both dry air and water vapor at high temperatures. However, no precise mechanism or theory is developed to explain the effect of water vapor on the oxide layer from a microscopic atomic perspective. The high‐temperature oxidation of 60Si2Mn spring steel with dry and wet air is investigated herein using a combination of experiments and first‐principles calculations. After high‐temperature oxidation in both dry and wet air, the 60Si2Mn spring steel generates a typical three‐layer structure consisting of Fe2O3, Fe3O4, and FeO + SiO2/Fe2SiO4; however, the oxide layer produced in wet air is significantly thicker. Furthermore, the phase transformation from Fe3O4 to Fe2O3 occurs in the middle Fe3O4 layer, which is associated with H protons derived from H2O molecules penetrating into oxide layers and promoting the development of Fe vacancies in the center of the tetrahedral interstices. The high porosity of the Fe3O4 layer essentially encourages Fe and O diffusion, hence enhancing the growth of the oxide layer and facilitating the transformation from Fe3O4 to Fe2O3. These findings provide a more detailed mechanistic explanation of how water vapor affects the high‐temperature oxidation of 60Si2Mn spring steel at the atomic level.

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Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations

Cited by 29 publications

References 30 publications

Surface Properties of Ti₂AlV (100) and (110) Surfaces Using First-Principle Calculations

Surface Properties of Ti₂AlV (100) and (110) Surfaces Using First-Principle Calculations

Theoretical study of the effects of alloying elements on TiO₂/Ti₂AlNb interface adhesion properties

High‐Temperature Oxidation of 60Si2Mn Spring Steel in Dry Air and Wet Air: Insights from an Experimental and First‐Principles Study

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Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations

Cited by 29 publications

References 30 publications

Surface Properties of Ti2AlV (100) and (110) Surfaces Using First-Principle Calculations

Surface Properties of Ti2AlV (100) and (110) Surfaces Using First-Principle Calculations

Theoretical study of the effects of alloying elements on TiO2/Ti2AlNb interface adhesion properties

High‐Temperature Oxidation of 60Si2Mn Spring Steel in Dry Air and Wet Air: Insights from an Experimental and First‐Principles Study

Contact Info

Product

Resources

About

Surface Properties of Ti₂AlV (100) and (110) Surfaces Using First-Principle Calculations

Surface Properties of Ti₂AlV (100) and (110) Surfaces Using First-Principle Calculations

Theoretical study of the effects of alloying elements on TiO₂/Ti₂AlNb interface adhesion properties