Li-ion layered cathodes undergo complex structural evolution during delithiation, where local coordination changes, transition-metal migration, and oxygen-framework distortion are coupled across multiple length scales. Machine learning interatomic potentials can enable efficient atomic modeling of these processes, bu...
Nuo Fang, Wu-Jie Qiu, Shu-Yu Wu et al.· Journal of Physical Chemistr...· 0 citations
It is argued that reliability is the decisive criterion for large-scale deployment, and synthesize failure modes, layered defenses, and evaluation protocols that connect source grounding, ontology constraints, physical verification, and human-in theloop review.
Shuai Yang, Yi-Meng Wang, Qiong Tu et al.· Journal of Materials Informa...· 0 citations
The disparity between the complex structures of synthesized materials and their simplified computational models leads to deviations between theoretically calculated and experimental performance. To narrow this gap, we introduce the statistical descriptor φ, which is defined as the proportion of high-activity configurat...
Chengbo Li, Mingzhe Li, N. Ran et al.· Journal of the American Chem...· 0 citations
We use cookies to run the site and, with your consent, for analytics and to show ads.
See our Cookie Policy.