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 statistical descriptor φ, which is defined as the proportion of high-activity configurations in a given element combination, is introduced, which can more accurately quantify macroscopic catalytic activity.
Cheng-Bo Li, Ming-Zhe Li, N. Ran et al.· Journal of the American Chem...· 0 citations
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