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 7 publications

(7 citation statements)

References 3 publications

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“…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

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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.

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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

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“…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

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“…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

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Deformation and failure of rolled beryllium of differing degrees of purity

Cited by 7 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

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