Benchmarks
This page will serve to collect the results of post-release benchmarks of RustBCA. These include comparisons to other codes, comparisons to (semi-)empirical formulas, and comparisons to experimental data where available. Benchmarks can be requested using the [benchmark] flag when creating a new issue.
See examples/benchmark_eam.py. EAM and Experimental data from https://doi.org/10.1016/0022-3115(84)90433-1.
This shows that previous assumptions about the energy regime of validity of BCA codes may not be accurate. In particular, results from TRIM were inaccurate below 10s of eV; this seems to have been implicitly extended to all BCA codes in the literature. However, RustBCA has good results for reflection at energies much lower than 10s of eV.
Using the default settings, RustBCA performs well when compared to both experimental data at higher energies and an EAM model at much lower energies. Modification of the default settings, such as using a realistic interaction potential, or changing the weak collision order, is likely to improve the results further.
By introducing the Morse potential for H-Ni (D=5.497E-20 J, r0=2.782 A, alpha=1.419 1/A) and increasing the surface binding energy for H to the literature value for H on Ni surfaces of 2.5 eV (from the default assumption of 1.5 eV), and choosing a nonlocal electronic stopping model with an appropriate correction applied (ck=1.09), the results at low energy can be significantly improved. However, since the high-energy (that is, small-r) behavior of the Morse potential does not approach the correct value (that is, a screened coulomb-like potential) the accuracy decreases significantly above about 200 eV.