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[benchmark] MD+NNP simulations of H, D, and T on Be
Shermukhamedov et al. have a paper out on relatively low-energy H, D, and T sputtering and reflection using MD with neural-network potentials. This could be a decent target for benchmarking the results of the attractive-repulsive potentials.
https://doi.org/10.1088/1741-4326/ac592a
Data digitized from above:
H on Be
20.004726, 0.0029361406
29.880848, 0.013341782
49.791046, 0.024575423
75.00529, 0.016207783
99.68844, 0.017530797
T on Be
20.013433, 0.0025699555
29.85846, 0.01879205
49.756844, 0.04147379
74.707405, 0.034042966
99.68098, 0.01965117
D on Be
19.9699, 0.005002439
29.601622, 0.021064475
49.76866, 0.03461476
74.71549, 0.030082114
99.954605, 0.013559438
H on Be
9.67742 0.016754618
20.32258 0.09511873
30.0 0.13153034
49.677418 0.102242745
74.83871 0.08403694
100.32258 0.031002639
D on Be
10.32258 0.11649077
20.32258 0.19168866
30.32258 0.19722955
49.677418 0.17269129
75.16129 0.11174142
100.0 0.044459105
T on Be
9.67742 0.19485489
19.67742 0.32150397
30.0 0.33575198
50.322582 0.25105542
75.16129 0.1378628
100.645164 0.044459105
Thanks Jon, impressive that in 2022 we still need to digitalize figures...
I think there are ways to do it automatically now, but I'm too stubborn to trust a program to do it right, haha.
Every journal should request the data for each published figure, downloadable with the push of a click
Using the RustBCA default options, the BCA appears to perform relatively poorly compared to this MD benchmark. There are two caveats - first, this data is significantly off from both Yamamura and Thomas, so I am not sure how well it compares to experiment in the first place. Second, this is a worst-case-scenario for the default options, since H and Be interact quite strongly with each other, and in fact chemical sputtering of Be by H is expected - the default options are for Kr-C and the individual/planar surface binding model - the next step would be to use the developed NNP potentials with the CPR rootfinder and see how the results compare then.
Reflection
Sputtering
Excellent analysis. I was expecting disagreement for hydrogen isotopes on Be for standard, purely-repulsive potentials. Do we have access to an expression of the NNP?
I thought it was in the supplementary material, but I cannot find it now... However, they cite Bjorkas et al. who have an expression for an interaction potential:
https://iopscience.iop.org/article/10.1088/0953-8984/21/44/445002
And there's always a fitted Morse potential; I think I know of a routine for any H-metal interaction that's in an old paper somewhere.
There are also the potentials from the PSI-SciDAC folks as well, if I recall correctly