Dataset D147

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Attribution

Contact details

Alexandra GORYAEVA, Saclay Nuclear Research Centre (CEA Saclay)

Email: alexandra.goryaeva@cea.fr

Additional attribution details

alternative contact:  mihai-cosmin.marinica@cea.fr

Acknowledgements

This work has been carried out within the framework of the  EUROfusion  Consortium and has received funding from the  Euratom research and training programme 2014-2018 and 2019-2020 under grant agreement No 633053.  The views and opinions expressed herein do not necessarily reflect those of the  European  Commission.  
Computational resources are provided GENCI  -  (CINES/CCRT) computer centre under Grant No.  A0090906973.

Content

System composition: Fe_127

Number of atoms: 127

Number of atom types: 1

Matrix: Fe

Structure: bcc

Reference (bulk) structure calculation:

Point Defects

vacancy: 1 Fe

Content comments:

Molecular dynamics of mono-vacancy at 800 K, a0=2.83413

Calculation

Calculation type: molecular dynamics

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

Pseudopotential

Name: "Fe"

Class: paw

Semicore? No

DataSet

Archive URL: https://db-amdis.org/defectdb/data/agoryaeva/Fe_PRM/Fe_V1_MD_800K.tar.gz

Vacancy