Plots of the potential energy vs interatomic spacing, r, are shown below for all diatom sets associated with the interatomic potential. This calculation provides insights into the functional form of the potential's two-body interactions. A system consisting of only two atoms is created, and the potential energy is evaluated for the atoms separated by 0.02 Å <= r <= 6.0> Å in intervals of 0.02 Å. Two plots are shown: one for the "standard" interaction distance range, and one for small values of r. The small r plot is useful for determining whether the potential is suitable for radiation studies.
The calculation method used is available as the iprPy diatom_scan calculation method.
Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.
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Plots of potential energy vs interatomic spacing, r, are shown below for a number of crystal structures. The structures are generated based on the ideal atomic positions and b/a and c/a lattice parameter ratios for a given crystal prototype. The size of the system is then uniformly scaled, and the energy calculated without relaxing the system. To obtain these plots, values of r are evaluated every 0.02 Å up to 6 Å.
The calculation method used is available as the iprPy E_vs_r_scan calculation method.
Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.
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Computed lattice constants and cohesive/potential energies are displayed for a variety of crystal structures. The values displayed here are obtained using the following process.
The calculation methods used are implemented into iprPy as the following calculation styles
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Download raw data (including filtered results)
Reference structure matches:
A1--Cu--fcc = mp-8641, oqmd-676155
A15--beta-W = mp-11334, oqmd-9254
A2--W--bcc = mp-91, oqmd-676232
A3'--alpha-La--double-hcp = oqmd-1215475
A3--Mg--hcp = oqmd-1215385
A4--C--dc = oqmd-1215564
A5--beta-Sn = oqmd-1215653
A6--In--bct = oqmd-1215742
prototype | method | E_{coh} (eV/atom) | E_{pot} (eV/atom) | a_{0} (Å) | b_{0} (Å) | c_{0} (Å) | α (degrees) | β (degrees) | γ (degrees) |
---|---|---|---|---|---|---|---|---|---|
A2--W--bcc | dynamic | -8.8992 | -8.8992 | 3.1874 | 3.1874 | 3.1874 | 90.0 | 90.0 | 90.0 |
oqmd-1214851 | dynamic | -8.6094 | -8.6094 | 9.9978 | 9.9978 | 9.9978 | 90.0 | 90.0 | 90.0 |
A3--Mg--hcp | dynamic | -8.5445 | -8.5445 | 2.7065 | 2.7065 | 4.5135 | 90.0 | 90.0 | 120.0 |
A1--Cu--fcc | dynamic | -8.5362 | -8.5362 | 3.8292 | 3.8292 | 3.8292 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | dynamic | -8.5361 | -8.5361 | 2.7067 | 2.7067 | 8.8891 | 90.0 | 90.0 | 120.0 |
A6--In--bct | static | -8.5321 | -8.5321 | 2.7011 | 2.7011 | 4.5774 | 90.0 | 90.0 | 90.0 |
A15--beta-W | static | -8.4969 | -8.4969 | 5.3467 | 5.3467 | 5.3467 | 90.0 | 90.0 | 90.0 |
A3'--alpha-La--double-hcp | static | -8.4959 | -8.4959 | 3.0395 | 3.0395 | 8.565 | 90.0 | 90.0 | 120.0 |
mp-1065340 | box | -8.493 | -8.493 | 2.7777 | 4.9196 | 4.7375 | 90.0 | 90.0 | 90.0 |
oqmd-1214940 | box | -8.4457 | -8.4457 | 7.0511 | 7.0511 | 7.0511 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | static | -8.4456 | -8.4456 | 4.1995 | 4.1995 | 4.1995 | 90.0 | 90.0 | 90.0 |
A1--Cu--fcc | box | -8.4307 | -8.4307 | 4.0452 | 4.0452 | 4.0452 | 90.0 | 90.0 | 90.0 |
oqmd-1215118 | box | -8.3676 | -8.3676 | 4.4714 | 10.0914 | 3.0563 | 90.0 | 90.0 | 90.0 |
A5--beta-Sn | static | -8.0793 | -8.0793 | 5.201 | 5.201 | 2.702 | 90.0 | 90.0 | 90.0 |
Ah--alpha-Po--sc | box | -7.5058 | -7.5058 | 2.6812 | 2.6812 | 2.6812 | 90.0 | 90.0 | 90.0 |
A4--C--dc | static | -5.4733 | -5.4733 | 6.2165 | 6.2165 | 6.2165 | 90.0 | 90.0 | 90.0 |