Dataset D82

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Attribution

Contact details

Mihai Cosmin MĂRINICĂ, Saclay Nuclear Research Centre (CEA Saclay)

Email: mihai-cosmin.marinica@cea.fr

Additional attribution details

Email:  mihai-cosmin.marinica@cea.fr

Content

System composition: Fe_127 C_1

Number of atoms: 128

Number of atom types: 2

Matrix: Fe

Structure: bcc

Reference (bulk) structure calculation: D74

Point Defects

vacancy: 1 Fe

solute-substitutional: 1 Fe C

Content comments:

One vacancy and a C in substitutioanl postition (inside vacancy) in bcc Fe, structural relaxation.

Calculation

Calculation type: structural relaxation

Code: VASP 5.4.1

Exchange correlation: GGA

Exchange correlation comment: GGA

kpoints: 4 4 4 0.5 0.5 0.5

Ecut: 500.0 eV

Smearing type: Methfessel-Paxton

Smearing energy: 0.1 eV

Electronic density convergence criterion: 0.00000001

Magnetism included? Yes

Calculation comments:

The structural optimization is performed using conjucate gradient. The residual forces are lower than 30 meV/A.

Pseudopotential

Name: "Fe C"

Class: paw

Semicore? No

DataSet