Electrochemical impedance and capacity data for porous nickel electrodes in 31% at ambient temperature were obtained as a function of cycle number. The isopotential impedance magnitude at any given frequency, |Z|, decreased and the capacity of two types of sintered porous nickel electrodes increased during the first few hundred cycles, before becoming constant. The electrodes were cycled for about 1400 cycles under two different cycling regimes simulating low earth orbit operation and stress charging/discharging. Electrochemical impedance data were also obtained for a planar nickel electrode in 31% as a function of applied dc potential to provide fundamental data for simulating the and phases within the pores. These data are used in Part II of this series to model porous nickel electrodes in terms of nonuniform transmission lines.
Novel materials are often the enabler for new energy technologies. In ab-initio computational materials science, method are developed to predict the behavior of materials starting from the laws of physics, so that properties can be predicted before compounds have to be synthesized and tested. As such, a virtual materials laboratory can be constructed, saving time and money. The objectives of this program were to develop first-principles theory to predict the structure and thermodynamic stability of materials. Since its inception the program focused on the development of the cluster expansion to deal with the increased complexity of complex oxides. This research led to the incorporation of vibrational degrees of freedom in ab-initio thermodynamics, developed methods for multi-component cluster expansions, included the explicit configurational degrees of freedom of localized electrons, developed the formalism for stability in aqueous environments, and culminated in the first ever approach to produce exact ground state predictions of the cluster expansion. Many of these methods have been disseminated to the larger theory community through the Materials Project, pymatgen software, or individual codes. We summarize three of the main accomplishments.
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An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.