Monte carlo studies of order‑disorder transitions in layered oxides

A simple Monte Carlo simulation has proven effective in modeling the behavior of metal atoms on the transition metal layers during cooling.  The figure below shows results for a Co (black), Mn (blue), Li (red) layer at (a) high temperature where occupations are random and (b) at an intermediate temperature during cooling.  The clustering seen in (b) with each domain showing a significant amount of disorder (e.g. some Co in a LiMn2 domain) is confirmed experimentally¹.

References

1. E. McCalla, C. Lowartz, C. Brown and J.R. Dahn, The formation of layered-layered composites in the Li-Co-Mn oxide pseudo-ternary system during slow cooling, Chem. Mater. 25, 912–918, (2013).