[benchmark] V Shulga 2025: comparison of SRIM, OKSANA, TRIM.SP, and ACAT sputtered atom energy spectra

[drobnyjt]

Description
Paper here.

From the abstract:
"
The energy spectra and average energies of sputtered atoms were calculated for a number of amorphous targets (Si, Ti, Ni, V and Nb) bombarded with 1 keV Ar ions. The calculations were carried out using the computer simulation programs OKSANA and SRIM-2013.
...
A good agreement of the OKSANA, TRIM.SP and ACAT simulations is noted.
"

Source
Source of data for benchmark; a paper, code, or database with sputtering yields, reflection coefficients, etc.

[drobnyjt]

Working through some of these. Data digitized manually from the above paper using Web Plot Digitizer. so far, these are the interesting ones:

For Ar on V at 1 keV, RustBCA's sputtered atom distribution functions are closer to experiment (compiled by V Shulga) than OKSANA (V Shulga also ran SRIM for this case, but SRIM was wildly inaccurate so I did not include it). However, both RustBCA and OKSANA have reasonable agreement with the experimental data.

For Ar on Ni at 1 keV, RustBCA's sputtered atom distribution almost exactly matches TRIM.SP, but, much like the previous case, is slightly lower than OKSANA. Again, all three have reasonable agreement with each other.

Comparisons with SRIM and OKSANA continue to show slightly suppressed higher energy sputtered atoms in RustBCA vs OKSANA and completely nonphysical distributions from SRIM.

For sputtering yields the story is more complicated. The experimental data were compiled by V Shulga. The input parameters for each case are not reported, except for Es=4.46 eV. In a previous paper, Shluga comments that OKSANA is usually run with Eb=0 eV, but not always. In the TRIM.SP paper, it is not clear if Eb=0, Eb=1.0, or Eb=Es. TRIM.SP included weak collisions, so I've enabled them in RustBCA, but it is not clear if they are included in OKSANA. However, there is reasonable agreement between the experimental data, RustBCA, OKSANA, and TRIM.SP, with leeway provided by the free parameters (e.g., Eb) and the options of the interaction potential (e.g., ZBL, Moliere, Kr-C, etc.).