Modelling of AlSi droplet quenching Nano-Si for battery anodes

Robis requires an Abstract, but this poster doesn't have one, so here's the one from a conference talk about the same contents: 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.