A molecular dynamics study on the thermal properties of lithiated silicon nanowires

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.