publication . Article . 2018

Topology-based description of the NCA cathode configurational space and an approach of its effective reduction

Roman Eremin;
Open Access English
  • Published: 01 Jan 2018 Journal: EPJ Web of Conferences (issn: 2100-014X, Copyright policy)
  • Publisher: EDP Sciences
Abstract
<jats:p>Modification of existing solid electrolyte and cathode materialsis a topic of interest for theoreticians and experimentalists. In particular, itrequires elucidation of the influence of dopants on the characteristics of thestudying materials. For the reason of high complexity of theconfigurational space of doped/deintercalated systems, application of thecomputer modeling approaches is hindered, despite significant advances ofcomputational facilities in last decades. In this study, we propose a scheme,which allows to reduce a set of structures of a modeled configurationalspace for the subsequent study by means of the time-consuming quantumchemistry methods...
Subjects
free text keywords: Physics, QC1-999
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