Dataset D156

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Contact details

Yves FERRO, Physique des Interactions Ioniques et Moléculaires (PIIM), Aix-Marseille Université (AMU)



B56: Z.A. Piazza, M. Ajmalghan, Y. Ferro, R.D. Kolasinski, "Saturation of tungsten surfaces with hydrogen: A density functional theory study complemented by low energy ion scattering and direct recoil spectroscopy data", Acata Materialia 145, 388-398 (2018). [link to article]


System composition: W_24

Number of atoms: 24

Number of atom types: 1

Matrix: W

Structure: bcc

Structure details: W(100) surface

[Bulk structure calculation]

Content comments:

(100) surface


Calculation type: structural relaxation

Code: QE 5.0.2

Exchange correlation: GGA

Exchange correlation comment: GGA

kpoints density:

Ecut: 545.0 eV

Smearing type: Partial occupancy

Smearing energy: 0.68 eV

Electronic density convergence criterion: 0.0000001

Magnetism included? No


Name: "PBE_USPP W"

Class: ultrasoft

Semicore? Yes

Pseudopotential comments:

USPP for W with 14 valence and semi-core electrons