Update nucleation benchmark with José Mancias proposed changes

Hello all, I wanted to follow up on my presentation during last week's CHIMAD workshop. In this presentation, I suggested some changes to the nucleation benchmark as it is written in PF-Hub. I also mentioned that the work that we did to develop these suggestions was published in a paper. I have attached both the paper and the presentation so that you may reference these if you feel that you would like to implement some of the changes on PF-Hub. A brief version of just the potential edits described in the powerpoint presentation are included below:

Use periodic boundary conditions for parts 2 and 3
Change critical radius (r) in part 3 to r = 1.0
Calculate the avrami slope using a fitting range in the y-axis (log[-log{1-Y}]) in parts 2 and 3, the range -2 < log[-log{1-Y}] < 0 worked well for us
Potentially increase the amount of simulations to increase statistical accuracy in parts 2 and 3 (this must be weighted against longer simulation times)

Just to be complete the doi is here: https://doi.org/10.1007/s40192-022-00284-1 https://doi.org/10.1007/s40192-022-00284-1 The paper is also available on arxiv: https://arxiv.org/abs/2210.16866 https://gcc02.safelinks.protection.outlook.com/?url=https%3A%2F%2Farxiv.org%2Fabs%2F2210.16866&data=05%7C01%7Cdaniel.wheeler%40nist.gov%7C1eae3f1e7dde4182d24408dabe61fa8b%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C0%7C638031625343836871%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000%7C%7C%7C&sdata=tqK0kqWthEMFTP7RapA1LWPetRwkb%2F637BR%2FBdyjUe0%3D&reserved=0 The code is available on GitHub: https://github.com/joseam2/PF_Nucleation_Benchmark_Julia https://github.com/joseam2/PF_Nucleation_Benchmark_Julia

If there are any questions or if I can help at all please let me know. Thank you and all the best,

usnistgov / pfhub

Update nucleation benchmark with José Mancias proposed changes #1463