Molecular dynamics study of the thermal expansion coefficient of silicon

HN Pishkenari and E Mohagheghian and A Rasouli, PHYSICS LETTERS A, 380, 4039-4043 (2016).

DOI: 10.1016/j.physleta.2016.08.027

Due to the growing applications of silicon in nano-scale systems, a molecular dynamics approach is employed to investigate thermal properties of silicon. Since simulation results rely upon interatomic potentials, thermal expansion coefficient (TEC) and lattice constant of bulk silicon have been obtained using different potentials (SW, Tersoff, MEAM, and EDIP) and results indicate that SW has a better agreement with the experimental observations. To investigate effect of size on TEC of silicon nanowires, further simulations are performed using SW potential. To this end, silicon nanowires of different sizes are examined and their TEC is calculated by averaging in different directions (100, 110, 11111, and 112) and various temperatures. Results show that as the size increases, due to the decrease of the surface effects, TEC approaches its bulk value. (C) 2016 Elsevier B.V. All rights reserved.

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