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We present an electrochemical model of a lithium iron phosphate/graphite (LFP/C6) cell that includes combined aging mechanisms: (i) Electrochemical formation of the solid electrolyte interphase (SEI) at the anode, leading to loss of lithium inventory, (ii) breaking of the SEI due to volume changes of the graphite particles, causing accelerated SEI growth, and (iii) loss of active material due to of loss percolation of the liquid electrolyte resulting from electrode dry-out. The latter requires the introduction of an activity-saturation relationship. A time-upscaling methodology is developed that allows to simulate large time spans (thousands of operating hours). The combined modeling and simulation framework is able to predict calendaric and cyclic aging up to the end of life of the battery cells. The aging parameters are adjusted to match literature calendaric and cyclic aging experiments, resulting in quantitative agreement of simulated nonlinear capacity loss with experimental data. The model predicts and provides an interpretation for the dependence of capacity loss on temperature, cycling depth, and average SOC. The introduction of a percolation threshold in the activity-saturation relationship allows to capture the strong nonlinearity of aging toward end of life (“sudden death”).
Partial substitution of Al atoms with Sc in wurtzite AlN crystals increases the piezoelectric constants. This leads to an increased electromechanical coupling, which is required for high bandwidths in piezo-acoustic filters. The crystal bonds in Ah-xScxN (AlScN) are softened as function of Sc atomic percentage x, leading to reduction of phase velocity in the film. Combining high Sc content AlScN films with high velocity substrates favors higher order guided surface acoustic wave (SAW) modes [1]. This study investigates higher order SAW modes in epitaxial AlScN on sapphire (Al2O3). Their dispersion for Pt metallized epitaxial AlScN films on Al2O3was computed for two different propagation directions. Computed phase velocity dispersion branches were experimentally verified by the characterization of fabricated SAW resonators. The results indicated four wave modes for the propagation direction (0°, 0°, 0°), featuring 3D polarized displacement fields. The sensitivity of the wave modes to the elastic constants of AlScN was investigated. It was shown that due to the 3D polarization of the waves, all elastic constants have an influence on the phase velocity and can be measured by suitable weighting functions in material constant extraction procedures.
Properties of higher-order surface acoustic wave modes in Al(1-x)Sc(x)N / sapphire structures
(2021)
In this work, surface acoustic wave (SAW) modes and their dependence on propagation directions in epitaxial Al0.68Sc0.32N(0001) films on Al2O3(0001) substrates were studied using numerical and experimental methods. In order to find optimal propagation directions for higher-order SAW modes, phase velocity dispersion branches of Al0.68Sc0.32N on Al2O3 with Pt mass loading were computed for the propagation directions <11-20> and <1-100> with respect to the substrate. Experimental investigations of phase velocities and electromechanical coupling were performed for comparison with the numerical results. Simulations carried out with the finite element method (FEM) and with a Green function approach allowed identification of each wave type, including Rayleigh, Sezawa and shear horizontal wave modes. For the propagation direction <1-100>, significantly increased wave guidance of the Sezawa mode compared to other directions was observed, resulting in enhanced electromechanical coupling (k2eff = 1.6 %) and phase velocity (vphase = 6 km/s). We demonstrated, that selecting wave propagation in <1-100> with high mass density electrodes results in increased electromechanical coupling without significant reduction in phase velocities for the Sezawa wave mode. An improved combination of metallization, Sc concentration x, and SAW propagation direction is suggested which exhibits both high electromechanical coupling (k2eff > 6 %) and high velocity (vphase = 5.5 km/s) for the Sezawa mode.