Complexions and stoichiometry of the 60.8°//[100](011) symmetrical tilt grain boundary in Mg2SiO4 forsterite: A combined empirical potential and first-principles study

In this work we explore the low-energy complexions of the symmetrical tilt grain boundary (GB) 60.8 degrees//[100](011) in forsterite through molecular dynamics and first principles calculations. Using a conservative sampling, we find six stoichiometric complexions with energies ranging from 0.66 to 1.25 J/m(2). We investigate the segregation of MgO vacancy pairs, and find that in most cases it is more favorable for the vacancies to lie within the GBs than in the surrounding crystals, leading to new atomic structures. From these results we infer that at finite temperature when vacancies are present in the system, GBs are likely to absorb them and to be non-stoichiometric. We find many GB complexions containing a free oxygen ion, which may have profound implications for geological processes.

Automated summary

In this work, we investigated the low-energy complexions of the symmetrical tilt grain boundary in forsterite. Through molecular dynamics and first principles calculations, we found six stoichiometric complexions and studied the segregation of MgO vacancy pairs. The vacancies were found to preferentially lie within the grain boundaries and lead to non-stoichiometric structures. Additionally, we observed the presence of free oxygen ions in many grain boundary complexions, which could have significant implications for geological processes.