First-principles studies of the oxygen adsorption on unreconstructed and reconstructed Ni(110) surfaces

Zhang, Wei-Bing; Tang, Bi‐Yu

doi:10.1016/j.susc.2009.02.015

Cited by 12 publications

(1 citation statement)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In this work, the spin polarization effect has been considered for all calculations. The calculated lattice constants of pure metals (Co: a = 2.487 Å , c = 4.070 Å ; Ni: a = 3.517 Å ) are in good agreement with the experiments (Co: a = 2.507 Å , c = 4.038 Å ; Ni: a = 3.524 Å ) [23,24], where the difference is found to be around 0.5%. Furthermore, the calculated magnetic moments per atom of pure Ni and Co are 0.60 l B and 1.49 l B , respectively, and provide a good accordance with the literatures [24,25].…”

Section: Methodssupporting

confidence: 80%

First-Principle Calculations of the MgYA4 (A = Co and Ni) Phase with AuBe5-Type Structure

Wang

Zhang

Tang

et al. 2015

Acta Metall. Sin. (Engl. Lett.)

Self Cite

View full text Add to dashboard Cite

First-principles calculations have been performed to study the structural, mechanical and magnetic properties of the MgYCo 4 and MgYNi 4 phases in AuBe 5 -type structure. The obtained values of cohesive energy as well as formation energy prove that the MgYCo 4 and MgYNi 4 phases have a good combination of structural stability and alloying ability, which is also supported by electronic structure. It is found that the magnetic moment of the MgYCo 4 phase is 19.06 l B per unit cell mainly owed to the 3d state of Co atom, and the MgYNi 4 phase exhibits no magnetism. Both the trigonal shear constant C 44 and the shear modulus G of the MgYNi 4 phase are larger than those of the MgYCo 4 phase. Plasticity of alloys has been estimated by the C 11 -C 12 and Young's modulus E, and C 12 -C 44 , shear to bulk modulus ratio G/B and Poisson's ratio m have been studied to predict the ductility of alloys. According to the calculated results, the MgYCo 4 phase has better plasticity as well as ductility, compared with the MgYNi 4 phase.

show abstract

Section: Methodssupporting

confidence: 80%

First-Principle Calculations of the MgYA4 (A = Co and Ni) Phase with AuBe5-Type Structure

Wang

Zhang

Tang

et al. 2015

Acta Metall. Sin. (Engl. Lett.)

Self Cite

View full text Add to dashboard Cite

show abstract

Oxygen adsorption on Al (111) surface interstitial site calculated by density functional theory

Guo

Guan

Bian

et al. 2011

Surface & Interface Analysis

View full text Add to dashboard Cite

The adsorption possibilities of oxygen atoms at Al (111) surface for different oxygen atom coverages ( ) from 0.25 to 1 ml have been studied using first principles based on density functional theory with generalized gradient approximation. The results show that the interstitial sites on Al (111) surface are relatively stable, in which binding energies are 0.6 ∼ 1 eV/atom lower than those on surface face centered cubic (fcc) sites for the different coverages. The binding energy and work function of the oxygen-adsorbed surface increase with the oxygen atom coverage. Moreover, the oxygen atom at one tetrahedral site of Al (111)

show abstract

Density functional studies of the adsorption of OCN and coadsorption of O and CN on Ag(001) surface

Boungou

N’dollo

Bouka-Pivoteau

et al. 2020

Computational Condensed Matter

View full text Add to dashboard Cite

First-principles studies of the oxygen adsorption on unreconstructed and reconstructed Ni(110) surfaces

Cited by 12 publications

References 43 publications

First-Principle Calculations of the MgYA4 (A = Co and Ni) Phase with AuBe5-Type Structure

First-Principle Calculations of the MgYA4 (A = Co and Ni) Phase with AuBe5-Type Structure

Oxygen adsorption on Al (111) surface interstitial site calculated by density functional theory

Density functional studies of the adsorption of OCN and coadsorption of O and CN on Ag(001) surface

Contact Info

Product

Resources

About