Computer modelling of solid alkali metal carboxylates
L S Barreto; K A Mort; R A Jackson; O L Alves
Журнал:
Journal of Physics: Condensed Matter
Дата:
2000-11-13
Аннотация:
A computational study of solid lithium acetate dihydrate and anhydrous sodium acetate is presented. Interatomic potentials are obtained by empirical fitting to experimental structural data for both materials and the resulting potentials were found to be transferable to different phases of the same materials, giving good agreement with the experimental structure.
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