Thermal resistance of twist boundaries in silicon nanowires by nonequilibrium molecular dynamics
Bohrer, J.K. and Schröer, K. and Brendel, L. and Wolf, D.E.
Volume: 7 Pages:
The thermal boundary resistance (Kapitza resistance) of (001) twist boundaries in silicon is investigated by nonequilibrium molecular dynamics simulations. In order to enable continuous adjustment of the mismatch angle, a cylindrical geometry with fixed atomic positions at the boundaries is devised. The influence of the boundary conditions on the Kapitza resistance is removed by means of a finite size analysis. Due to the diamond structure of silicon, twist boundaries with mismatch angles ϕ and 90°−ϕ are not equivalent, whereas those with ±ϕ or with 90°±ϕ are. The Kapitza resistance increases with mismatch angle up to 45°, where it reaches a plateau around 1.56±0.05Km2/GW. Between 80° and the 90°Σ1 grain boundary it drops by about 30%. Surprisingly, lattice coincidence at other angles (Σ5,Σ13,Σ27,Σ25) has no noticable effect on the Kapitza resistance. However, there is a clear correlation between the Kapitza resistance and the width of a non-crystalline layer at the twist boundaries. © 2017 Author(s).