Mechanical Seed Mechanism to Facilitate Homogeneous Li Metal Growth
- Authors
- Choi, Gwanghyeon; Kim, Youngoh; Choi, Joonmyung; Kim, Duho
- Issue Date
- Sep-2023
- Publisher
- Wiley-VCH Verlag
- Keywords
- dendrites; density functional theory; Li metal anodes; mechanical seeds; molecular dynamics
- Citation
- Advanced Energy Materials, v.13, no.34, pp 1 - 10
- Pages
- 10
- Indexed
- SCIE
SCOPUS
- Journal Title
- Advanced Energy Materials
- Volume
- 13
- Number
- 34
- Start Page
- 1
- End Page
- 10
- URI
- https://scholarworks.bwise.kr/erica/handle/2021.sw.erica/113853
- DOI
- 10.1002/aenm.202300816
- ISSN
- 1614-6832
1614-6840
- Abstract
- An intriguing mechanical seed (MS) concept that modulates (in)homogeneous Li metal growth is proposed based on an in-depth understanding of its fundamental mechanism using unified atomistic computations. A large dataset of thermodynamic energies for Li disordered phase decouples the dual-body interactions into three components: i) crystal-like, ii) long, and iii) short bonds of LiLi based on machine learning assisted by density function theory calculations. The contributions of these dual-body interactions offer a mechanical factor for controlling the disordered-ordered phase transition during electrochemical deposition. Macroscopic molecular dynamics simulations systematically construct the core-shell sphere and cross-sectional models to reinforce the MS premise. The former reveals that the lower energy level of disordered phase under the moderate compression causes a slow phase kinetics, whereas the strain-free mode exhibits a relatively fast transition. In addition, the cross-sectional model exhibits a smooth surface landscape for the strain-optimized case. These observations are attributed to the surface area evolutions depending on the MS conditions and elucidate the dynamic atomic displacements near the grain boundary from a local structural perspective. The proposed mechanical design concept facilitates uniform Li growth and is expected to be a global parameter in harnessing the full potential of Li metal batteries.
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Collections - COLLEGE OF ENGINEERING SCIENCES > DEPARTMENT OF MECHANICAL ENGINEERING > 1. Journal Articles
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