Size mismatch effects in oxide solid solutions using Monte Carlo and configurational averaging.

@article{Mohn2005SizeME,
  title={Size mismatch effects in oxide solid solutions using Monte Carlo and configurational averaging.},
  author={Chris E. Mohn and M Yu Lavrentiev and Neil L. Allan and Egil Bakken and Svein St{\o}len},
  journal={Physical chemistry chemical physics : PCCP},
  year={2005},
  volume={7 6},
  pages={
          1127-35
        }
}
Local minima configurational averaging (CA) and Monte Carlo (MC) simulations are used to examine in detail the variation of thermodynamic and structural properties of binary oxide solid solutions with the volume mismatch between the end members. The maximum volume mismatch studied corresponds to that in the CaO MgO solid solution, a prototype example of a strongly non-ideal system with large miscibility gap. In addition, solid solutions of CaO-HypO using designed hypothetical atoms (Hyp) with… CONTINUE READING