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MM: Fachverband Metall- und Materialphysik
MM 2: Computational Materials Modelling: Energy Materials
MM 2.3: Talk
Monday, September 5, 2022, 10:45–11:00, H44
Si nanostructure formation in quenched AlSi µ-droplets for application as anode material in lithium-ion-batteries — •David Tucholski and Karl-Heinz Heinig — Helmholtz-Center Dresden-Rossendorf, Dresden, Germany
We report on 3D lattice kinetic Monte Carlo (3DlkMC) simulation of nanostructure formation during rapid quenching in gas-atomization (up to 108K/s) of droplets of AlSi alloy melt. The nanostructured Si particles (with the Al selectively etched away) promise to enable about 10x the capacity of the current state-of-the-art graphite in lithium-ion batteries by mitigating Si pulverization.
This work reproduces the experimentally found nanosponge and core-shell particles and reveals heteronucleation at Al2O3 sites resulting from trace oxygen at the surface as the formation mechanism for core-shell particles.
The computer simulation uses a memory-efficient bit-encoded lattice, enabling large scale atomistic calculations, while kinetics is implemented via CPU-efficient bit-manipulation for atom jumps between lattice sites. The jump probabilities are described by the metropolis algorithm with a look-up-table of energies calculated with an angular dependent potential for the Si-Al-Au system in LAMMPS.
This work is supported by the federal ministry for economic affairs and climate protection under grant number 01221755/1.