Dhanshree PANDEY, Abdus Salam International Centre for Theoretical Physics
Email: dpandey@ictp.it
B58: D. Pandey , K.Heinola, C. Hill, N. Seriani, "Synergistic Insights into the Tungsten-Tantalum-Vacancy System: A DFT-Cluster Expansion Study", Submitted to journal; under review .
System composition: W_8Ta_18
Number of atoms: 26
Number of atom types: 2
Matrix: Ta
Structure: bcc
Structure details: WTa alloy with monovacancy
[Bulk structure calculation]
Content comments:
The structure is a 3x3x3 supercell of BCC lattice containing in total of 26 atoms, with 8 W atoms, 18 Ta atoms and 1 vacancy. The vacancy could be of any kind, either of W or Ta atom.
Calculation type: structural relaxation
Code: QE 6.7
Exchange correlation: LDA
kpoints: 5 5 5 0 0 0
Ecut: 816.0 eV
Smearing type: Marzari-Vanderbilt
Smearing energy: 0.14 eV
Electronic density convergence criterion: None
Magnetism included? No
Name: "PAW_LDA"
Class: paw
Semicore? No
URL: https://pseudopotentials.quantum-espresso.org/legacy_tables