研究目的
Investigating the effects of curvature induced by mechanical bending on the thermal properties of silicon nanowire (SiNW).
研究成果
A ～10% reduction in thermal conductivity was observed in the bent SiNW due to the depression of long-wavelength phonons caused by inhomogeneous deformation. The curvature introduces inhomogeneous deformation inside the nanowire, affecting phonon transport and thus reducing the effective thermal conductivity. This suggests that curvature can be used to modulate the thermal conductivity of SiNWs.
研究不足
The study focuses on the room temperature effects and does not consider quantum corrections in MD simulations, which might affect the results at lower temperatures. The curvature effect on thermal conductivity is only studied for a specific radius of curvature and shape angle.
1：Experimental Design and Method Selection:
Molecular dynamics (MD) simulations were employed to investigate the thermal properties of straight and curved SiNWs. The Tersoff potential was used for interatomic forces, and simulations were carried out with LAMMPS.
2：Sample Selection and Data Sources:
A single-crystalline SiNW with dimensions of 162.92 ? × 162.92 ? × 543.07 ? was used. The nanowire was bent to a curved shape with a radius of curvature R = 691.5 ? and shape angle α = π/
3：92 ? × 92 ? × 07 ? was used. The nanowire was bent to a curved shape with a radius of curvature R = 5 ? and shape angle α = π/List of Experimental Equipment and Materials:
4.
3. List of Experimental Equipment and Materials: LAMMPS software for MD simulations, Tersoff potential for interatomic forces.
4：Experimental Procedures and Operational Workflow:
The straight SiNW was relaxed with an NPT ensemble, then bent to the curved SiNW. The system was equilibrated at T = 300 K, and thermal conductivity was computed using the non-equilibrium MD method.
5：Data Analysis Methods:
The local temperature and heat current density distribution were analyzed to understand the thermal properties of the bent SiNW.
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