Computation of Madelung Energies for Ionic Crystals of Variable Stoichiometries and Mixed Valencies and their application in Lithium-ion battery voltage modelling

Electrostatic energy (Madelung energy) is a major constituent of the cohesive energy of ionic crystals. Several physicochemical properties of these materials depend on the response of their electrostatic energy to a variety of applied thermal, electrical and mechanical stresses. In the present study, a method has been developed based on Ewalds technique, to compute the electrostatic energy arising from ion-ion interactions in ionic crystals like LixMn2O4 with variable stoichiometries and mixed valencies. An interesting application of this method in computing the voltages of lithium ion batteries employing spinel cathodes is presented for the first time. The advantages of the present method of computation over existing methods are also discussed.Comment: 15 page

Properties of AGN coronae in the NuSTAR era

The focussing optics of NuSTAR have enabled high signal-to-noise spectra to be obtained from many X-ray bright Active Galactic Nuclei (AGN) and Galactic Black Hole Binaries (BHB). Spectral modelling then allows robust characterization of the spectral index and upper energy cutoff of the coronal power-law continuum, after accounting for reflection and absorption effects. Spectral-timing studies, such as reverberation and broad iron line fitting, of these sources yield coronal sizes, often showing them to be small and in the range of 3 to 10 gravitational radii in size. Our results indicate that coronae are hot and radiatively compact, lying close to the boundary of the region in the compactness - temperature diagram which is forbidden due to runaway pair production. The coincidence suggests that pair production and annihilation are essential ingredients in the coronae of AGN and BHB and that they control the shape of the observed spectra.Comment: 11 pages, 8 figures, accepted for publication in MNRA