Structural features and thermal stability of hollow-core Si nanowires: A molecular dynamics study

Impact of Ge clustering on the thermal conductivity of SiGe nanowires: atomistic simulation study

“…Furthermore, it has been demonstrated that the Tersoff potential explains the structural, mechanical, and thermal properties of Si and SiGe nanostructures. 46–49 This indicates that the Tersoff potential is rather accurate to describe the phonon transport process in semiconductor NWs. Thus, we employed the Tersoff potential function in this work to calculate the Si–Si, Ge–Ge, and Si–Ge interatomic forces.…”

Thermal Stability and Mechanical Properties of Hollow Si Nanowires from Atomic Modeling Combined with a Machine-Learning Prediction for Application as Li-Ion Battery Anodes

“…However, the sp 3 hybridization of Si atoms in the hollow nanostructures often promotes wrinkles on the inner wall of the hollow nanowires, leading to nanostructural changes in the surface. − According to Dutta et al, the general understanding is that a nanostructure with a hollow core is thermodynamically unstable due to the internal free surface and shows the tendency to collapse, which is related to the temperature. However, there is a lack of a complete picture in laboratories on how the cylindrical cavity controls or dominates silicon hollow nanowires’ stability; therefore, the kinetics of the collapse should be provided from the transition information on nanostructures in terms of changes of atomic packing upon heating the hollow nanowires.…”