Recent content by TensorTronic-270

The papers Di Chen1,Jing Wang2,, Tianyi Chen1 & Lin Shao1,2("Defect annihilation at grain boundaries in alpha-Fe") is highly relevant to your interest, as it specifically investigates the fundamental, atomic-scale mechanisms of how grain boundaries handle radiation-induced vacancies and...

Looking at the notebook (test_01.ipynb), the interaction part likely uses a function that loops over all pairs of sites for V1V1 and V2V2, but maybe the indexing of sites in the two sublattices is messed up. For example, in a 1D chain of 2N sites (N unit cells, each with A and B), site index...