Deformation and failure of rolled beryllium of differing degrees of purity

Amonenko, V.M.; Azhazha, V.M.; Ivanov, V.E.; Tikhinskii, G.F.; Finkel, V. A.

doi:10.1007/bf01116390

Cited by 6 publications

(6 citation statements)

References 3 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Å and c/a=1.60, well comparable to the experimental values of 3.21 Å and 1.62 [33,34]. The calculated cohesive energy is −1.52 eV/atom, also in good agreement with the experimental value of −1.51 eV/atom [33,34].…”

Section: Resultssupporting

confidence: 84%

Atomic hydrogen adsorption and incipient hydrogenation of the Mg(0001) surface: A density-functional theory study

Zhang

Sun

et al. 2009

The Journal of Chemical Physics

View full text Add to dashboard Cite

We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is systematically studied for a wide range of coverage Theta [from 0.11 to 2.0 monolayers (ML)] and adsorption sites. In the coverage range 0 < Theta < 1.0, the most stable among all possible adsorption sites is the on-surface fcc site followed by the hcp site, and the binding energy increases with the coverage, thus indicating the higher stability of on-surface adsorption and a tendency to the formation of H islands (clusters) when increasing the coverage within the region 0 < Theta < 1.0. The on-surface diffusion path energetics of atomic hydrogen as well as the activation barriers for hydrogen penetration from the on-surface to the subsurface sites are also presented at low coverage. At high coverage of 1.0 < Theta < or = 2.0, it is found that the coadsorption configuration with 1.0 monolayer of H residing on the surface fcc sites and the remaining (Theta-1.0) monolayer of H occupying the subsurface tetra-I sites is most energetically favorable. The resultant H-Mg-H sandwich structure for this most stable coadsorption configuration displays similar spectral features to the bulk hydride MgH(2) in the density of states. The other properties of the H/Mg(0001) system including the charge distribution, the lattice relaxation, the work function, and the electronic density of states are also studied and discussed in detail. It is pointed out that the H-Mg chemical bonding during surface hydrogenation displays a mixed ionic/covalent character.

show abstract

Section: Resultssupporting

confidence: 84%

Atomic hydrogen adsorption and incipient hydrogenation of the Mg(0001) surface: A density-functional theory study

Zhang

Sun

et al. 2009

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…The data were then fitted to the Birch-Murnaghan equation of state [21], which predicted a lattice constant of a = 0.319 nm and c/a = 1.62. These values are in good agreement with the corresponding experimental value of a = 0.321 nm and c/a = 1.624 [22]. The cohesive energy was calculated as a difference between the total energy per atom in a bulk crystal and the total energy of a free atom.…”

Section: Bulk Mg and H 2 Molecularmentioning

confidence: 74%

Density functional theory study of hydrogenation mechanism in Fe-doped Mg(0001) surface

Wu¹,

Zhang²,

Wu³

et al. 2009

Applied Surface Science

View full text Add to dashboard Cite

“…The data was then fitted to the Birch-Murnaghan equation of state [14], which predicted a lattice constant of a = 0.319 nm and c/a = 1.62. These values are in good agreement with the corresponding experimental values of a = 0.321 nm and c/a = 1.624 [15]. The cohesive energy was calculated as a difference between the total energy per atom in a bulk crystal and the total energy of a free atom.…”

Section: Bulkmentioning

confidence: 74%

The effect of defects on the hydrogenation in Mg (0001) surface

Zhang

et al. 2009

Applied Surface Science

View full text Add to dashboard Cite

Deformation and failure of rolled beryllium of differing degrees of purity

Cited by 6 publications

References 3 publications

Atomic hydrogen adsorption and incipient hydrogenation of the Mg(0001) surface: A density-functional theory study

Atomic hydrogen adsorption and incipient hydrogenation of the Mg(0001) surface: A density-functional theory study

Density functional theory study of hydrogenation mechanism in Fe-doped Mg(0001) surface

The effect of defects on the hydrogenation in Mg (0001) surface

Contact Info

Product

Resources

About