39 0

Mechanical seed mechanism to facilitate homogeneous Li metal growth

Title
Mechanical seed mechanism to facilitate homogeneous Li metal growth
Author
최준명
Keywords
dendrites; density functional theory; Li metal anodes; mechanical seeds; molecular dynamics
Issue Date
2023-07-14
Publisher
WILEY-V C H VERLAG GMBH
Citation
ADVANCED ENERGY MATERIALS, v. 13, no 34, article no 2300816, page. 1-10
Abstract
An intriguing mechanical seed (MS) concept that modulates (in)homogeneousLi metal growth is proposed based on an in-depth understanding of itsfundamental mechanism using unified atomistic computations. A largedataset of thermodynamic energies for Li disordered phase decouples thedual-body interactions into three components: i) crystal-like, ii) long, and iii)short bonds of Li─Li based on machine learning assisted by density functiontheory calculations. The contributions of these dual-body interactions offer amechanical factor for controlling the disordered-ordered phase transitionduring electrochemical deposition. Macroscopic molecular dynamicssimulations systematically construct the core–shell sphere andcross-sectional models to reinforce the MS premise. The former reveals thatthe lower energy level of disordered phase under the moderate compressioncauses a slow phase kinetics, whereas the strain-free mode exhibits arelatively fast transition. In addition, the cross-sectional model exhibits asmooth surface landscape for the strain-optimized case. These observationsare attributed to the surface area evolutions depending on the MS conditionsand elucidate the dynamic atomic displacements near the grain boundaryfrom a local structural perspective. The proposed mechanical design conceptfacilitates uniform Li growth and is expected to be a global parameter inharnessing the full potential of Li metal batteries.
URI
https://onlinelibrary.wiley.com/doi/full/10.1002/aenm.202300816https://repository.hanyang.ac.kr/handle/20.500.11754/190624
ISSN
1614-6832; 1614-6840
DOI
https://doi.org/10.1002/aenm.202300816
Appears in Collections:
COLLEGE OF ENGINEERING SCIENCES[E](공학대학) > MECHANICAL ENGINEERING(기계공학과) > Articles
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML


qrcode

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE