Machine learning simulations uncover how plastic transforms into hard carbon
Chemists at the University of Oxford have resolved the decade-old mystery of how hard carbon forms atom by atom ... Seventy-five years after Rosalind Franklin’s foundational research into non-graphitising carbons, chemists at the University of Oxford have resolved the decade-old mystery of how hard carbon forms atom by atom Published in Chemical Science, the study utilises machine learning-driven atomistic simulations to model the thermal breakdown of polyvinylidene chloride (PVDC), revealing the structural mechanisms that prevent hard carbon from crystallising into ordered graphite. The insights provide a computational framework for designing customised anode materials for next-generation sodium-ion batteries. Atomic mechanisms and structural non-graphitisability Hard carbon is a critical component for sodium-ion battery anodes, offering a low-cost, earth-abundant alternative to…