Molecular Dynamics Simulations for Computing Thermal Conductivity of Nanomaterials - Nanoscale Energy Transport and Harvesting - page 46

Figure 1.21 HCACF and thermal conductivity of SiNWs. (a) Time depen-
denceofnormalizedHCACF Cor(t)/Cor(0) (redline)foratypicalrealization
in a 16

5 supercell at 300 K. (b) Thermal conductivity of SiNWs at
300 K versus supercell size N X ( N X ×

× 5 ×

5 × 5 unitcells).

to Eq. 1.47. The final result is averaged over six realizations with
different initialconditions.
Figure 1.21a shows the time dependence of normalized HCACF
for a typical realization in a 16

5 super cell at 300 K.
It shows a very rapid decay of HCACF at the beginning, followed

×

5

×