Difference between revisions of "Projects"
From William Parker Wiki
(→Platinum-Iridium-Titanium) |
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! rowspan="2" | Element | ! rowspan="2" | Element | ||
! colspan="4" | Convergence Parameters | ! colspan="4" | Convergence Parameters | ||
| − | ! rowspan="2" | Relaxed Lattice Parameter | + | ! rowspan="2" | Relaxed Lattice Parameter <br /> ''a''<sub>0</sub> (Å) |
| − | ! | + | ! colspan="4" | ''E''-''V'' Equation of State |
| − | ! rowspan="2" | Phonon Bands | + | ! rowspan="2" | Phonon Frequency Bands<br/> ''ω''<sub>max</sub> (THz) |
|- | |- | ||
! ''E''<sub>cut, ''ψ''</sub> (Ry) | ! ''E''<sub>cut, ''ψ''</sub> (Ry) | ||
| Line 13: | Line 13: | ||
! ''σ'' (Ry) | ! ''σ'' (Ry) | ||
! ''N''<sub>'''k''', ''i''</sub> | ! ''N''<sub>'''k''', ''i''</sub> | ||
| + | ! ''E''<sub>0</sub> (eV) | ||
| + | ! ''V''<sub>0</sub> (Å<sup>3</sup>/atom) | ||
| + | ! ''K''<sub>0</sub> (GPa) | ||
| + | ! ''K''′ | ||
|- | |- | ||
| [[Platinum | Pt]] | | [[Platinum | Pt]] | ||
| 90 | | 90 | ||
| Set up | | Set up | ||
| + | | | ||
| + | | | ||
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| Line 26: | Line 33: | ||
| 130 | | 130 | ||
| Set up | | Set up | ||
| + | | | ||
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| [[Titanium | Ti]] | | [[Titanium | Ti]] | ||
| Set up | | Set up | ||
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Revision as of 15:57, 17 November 2022
Platinum-Iridium-Titanium
| Element | Convergence Parameters | Relaxed Lattice Parameter a0 (Å) |
E-V Equation of State | Phonon Frequency Bands ωmax (THz) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Ecut, ψ (Ry) | Ecut, ρ (Ry) | σ (Ry) | Nk, i | E0 (eV) | V0 (Å3/atom) | K0 (GPa) | K′ | |||
| Pt | 90 | Set up | ||||||||
| Ir | 130 | Set up | ||||||||
| Ti | Set up | |||||||||
