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|Title:||Transport pathways for mobile ions in disordered solids from the analysis of energy-scaled bond-valence mismatch landscapes|
|Authors:||Adams, S. |
|Citation:||Adams, S., Rao, R.P. (2009). Transport pathways for mobile ions in disordered solids from the analysis of energy-scaled bond-valence mismatch landscapes. Physical Chemistry Chemical Physics 11 (17) : 3210-3216. ScholarBank@NUS Repository. https://doi.org/10.1039/b901753d|
|Abstract:||Structure-property relationships provide valuable guidelines for a systematic development of functional materials. Here an augmented bond-valence approach is worked out that is linked directly to the energy scale. This energy-scaled bond-valence approach is then used to identify ion-conduction pathways and to establish structure-property relationships in complex disordered solids using lithium silicate glasses as model systems. Representative local structure models of glassy solid electrolytes as a basis for the pathway analysis are derived from molecular dynamics simulations. Predictions of the bond-valence model from a static structure model are compared to a complete trajectory analysis, showing a high degree of agreement. The method yields consistent results when changing the simulation force field and is applicable to a wide range of glasses. © 2009 the Owner Societies.|
|Source Title:||Physical Chemistry Chemical Physics|
|Appears in Collections:||Staff Publications|
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