期刊
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
卷 129, 期 8, 页码 -出版社
SPRINGER HEIDELBERG
DOI: 10.1007/s00339-023-06823-7
关键词
Li-Si alloy; Nanowires; Thermal conductivity; Molecular dynamics; 2NN MEAM
This study investigates the thermal conductivity of LiSi (1:1) alloy nanowires using a second nearest neighbor modified embedded atom (2NN MEAM) interatomic potential and a non-equilibrium molecular dynamics approach. The results show that the thermal conductivity is influenced by the nanowire length, cross-sectional width, and system temperature. The thermal conductivities range from 1.5-3.0 W/(m K), indicating suppressed heat transfer in the material. This study is important for thermal management and safety considerations in the anode design of Si nanowires in Li-ion batteries.
Silicon nanowires are key anode materials for the fast-paced Li-ion battery technology. However, the thermal properties of lithiated silicon nanowires have not been clarified, particularly with classical interatomic potentials. In this study, we employ a second nearest neighbor modified embedded atom (2NN MEAM) interatomic potential and a non-equilibrium molecular dynamics approach to obtain the thermal conductivity of LiSi (1:1) alloy nanowires. The effects of nanowire length, cross-sectional width, and system temperature are illustrated. The thermal conductivities were in the range of 1.5-3.0 W/(m K) in all the cases showing a suppressed heat transfer in the material. The present study is helpful for thermal management and safety considerations in the anode design of Si nanowires in Li-ion batteries.
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