Predicting emergence of crystals from amorphous matter with deep learning

no code implementations • 2 Oct 2023 • Muratahan Aykol, Amil Merchant, Simon Batzner, Jennifer N. Wei, Ekin Dogus Cubuk

Crystallization of the amorphous phases into metastable crystals plays a fundamental role in the formation of new matter, from geological to biological processes in nature to synthesis and development of new materials in the laboratory.

Li$_x$CoO$_2$ phase stability studied by machine learning-enabled scale bridging between electronic structure, statistical mechanics and phase field theories

no code implementations • 16 Apr 2021 • Gregory H. Teichert, Sambit Das, Muratahan Aykol, Chirranjeevi Gopal, Vikram Gavini, Krishna Garikipati

Li$_xTM$O$_2$ (TM={Ni, Co, Mn}) are promising cathodes for Li-ion batteries, whose electrochemical cycling performance is strongly governed by crystal structure and phase stability as a function of Li content at the atomistic scale.