Abstract:
Simulated crystallisation has been used to predict that Li2O nanoparticles
comprise octahedral morphologies bounded by {111} and truncated by {100} with
inverse fluorite crystal structure. We observe that by changing the temperature
of the (simulated) crystallisation, changes in the microstructure can be
realised, such a strategy facilitates the generation of full atomistic models
with microstructural distributions similar to the structural diversity observed
synthetically.
