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SUMMARY:Atomistic Simulation Study of Li-rich Li1.2Mn0.8O2 Cathode Materia
 ls
DTSTART;VALUE=DATE-TIME:20210727T130000Z
DTEND;VALUE=DATE-TIME:20210727T131500Z
DTSTAMP;VALUE=DATE-TIME:20260606T234426Z
UID:indico-contribution-7077@events.saip.org.za
DESCRIPTION:Speakers: Nkgaphe Tsebesebe (University of Limpopo)\nThe catho
 de materials that can exhibits a capacity of >270 mAh/g with little or no 
 capacity fade are the most promising next-generation cathode active materi
 als for Li-ion batteries. Hence\, the layered oxides relative to the stoic
 hiometry Li1+yMn1-yO2 can deliver discharge capacities of >250 mAh/g after
  they have been activated by charging first to a voltage of 4.6–4.9 V in
  a Li-cell. However\, the structural inherent complexity of Li-rich oxides
  causes deficiencies\, and the ways to illuminate them have not yet establ
 ished. In the present work\, we investigate the structures of the pure and
  Li-rich\, LiMnO2 and Li1.2Mn0.8O2 at the nanoscale to shorten the path le
 ngth of lithium-ion transportation\, in an attempt to improve the rate per
 formance of the systems. High-temperature molecular dynamics simulations r
 unning a DL_POLY code was utilized to carry out the amorphization and recr
 ystallization technique under a microcanonical ensemble (NVE) and a canoni
 cal ensemble (NVT) respectively. The microstructure snapshots confirm the 
 two defective phase composites of Li2MnO3/LiMnO2 with crystallographic def
 ects within the nanostructures\; dominated mainly by Li and Mn ions mixing
  layers and grain boundaries. Furthermore\, the calculated XRD patterns co
 nfirm the single-phase formation of orthorhombic LiMnO2 in the pure struct
 ure and formation of the two-phase together with a spinel-type Li2Mn2O4 in
  the Li-rich nanoparticles. The findings of the current study will provide
  a better understanding of the Li-rich structures.\n\nhttps://events.saip.
 org.za/event/206/contributions/7077/
LOCATION:North-West University Potchefstroom Campus
URL:https://events.saip.org.za/event/206/contributions/7077/
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