Thermal resistance of twist boundaries in silicon nanowires by nonequilibrium molecular dynamics | Zendy

J. Böhrer | Zendy; Kevin Schröer | Zendy; Lothar Brendel | Zendy; Dietrich E. Wolf | Zendy

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Thermal resistance of twist boundaries in silicon nanowires by nonequilibrium molecular dynamics

Author(s) -

J. Böhrer,

Kevin Schröer,

Lothar Brendel,

Dietrich E. Wolf

Publication year - 2017

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4979982

Subject(s) - interfacial thermal resistance , twist , grain boundary , condensed matter physics , silicon , molecular dynamics , materials science , non equilibrium thermodynamics , thermal resistance , nanowire , diamond , thermal , thermal conductivity , physics , geometry , nanotechnology , composite material , thermodynamics , metallurgy , quantum mechanics , microstructure , mathematics

The thermal boundary resistance (Kapitza resistance) of (001) twist boundaries insilicon isinvestigated by nonequilibrium molecular dynamics simulations. In order to enable continuousadjustment of the mismatch angle, a cylindrical geometry with fixed atomic positions atthe boundaries is devised. The influence of the boundary conditions on the Kapitza resistance is removed bymeans of a finite size analysis. Due to the diamond structure of silicon, twist boundaries withmismatch angles ϕ and 90°−ϕare not equivalent, whereas those with±ϕor with 90°±ϕare. The Kapitza resistance increases with mismatch angleup to 45°, where it reaches a plateau around1.56±0.05Km2/GW. Between 80°and the 90°Σ1grain boundary itdrops 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 anon-crystalline layer at the twist boundaries

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