4. The contribution of atomic modeling

Theoretical calculations on ionic conductors are used to compare and complement experimental characterizations. A simple and time-saving method of numerical calculation is atomic modeling. More complex methods, such as Molecular Dynamic (MD) or Density Functional Theory (DFT), for example, enable more detailed results to be obtained, but are more costly in terms of computing time.

Atomic modeling provides atomic-scale information on structure description, determination of defect energies, introduction of defects into the structure, incorporation of substituents, their location, favorable substituents, migration paths of a species.