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New methods for calculating the free energy of charged defects in solid electrolytes
- Source :
- Journal of physics. Condensed matter : an Institute of Physics journal. 25(39)
- Publication Year :
- 2013
-
Abstract
- A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid electrolyte, consisting of charged positive and negative defects on a lattice. The electrostatic energy is computed on lattices with periodic boundary conditions, and used to calculate the density of states and statistical-thermodynamic potentials of this system. The free energy as a function of defect concentration and temperature is accurately described by a regular solution model up to concentrations of 10% of defects, well beyond the range described by the ideal solution theory. The approach, supplemented by short-ranged terms in the energy, is proposed as an alternative to free energy methods that require a number of simulations to be carried out over a range of temperatures.
Details
- ISSN :
- 1361648X
- Volume :
- 25
- Issue :
- 39
- Database :
- OpenAIRE
- Journal :
- Journal of physics. Condensed matter : an Institute of Physics journal
- Accession number :
- edsair.pmid..........5216ff9a6ec09440b307834fe91b6a2f