Molecular dynamic study on crossover of equilibrium time of conduction for silicon/silicon and silicon/silicon carbide pairs on nanoscale

Crossover of equilibrium time during conduction was discovered using molecular dynamics (MD) simulation. In this letter, two material-pair systems, Si/Si pair and Si/SiC pair, were simulated at different temperatures and temperature differences. The temperature of Si inside Si/SiC pair was set at 280.00 K, and temperatures of SiC were set as a certain absolute value based on temperature difference settings. In addition, results from Si/Si pair were also applied as reference groups. Moreover, size effects on the crossover were also evaluated. The results suggest that there are reverse temperature differences existing where the crossover of equilibrium time of Si/Si and Si/SiC occurs. When the initial average temperature of the two material-pair is higher than 280.00 K, the equilibrium time of Si/SiC pair is higher than that of Si/Si pair initially and as the temperature difference between materials increases to 55.33 K, the equilibrium time of Si/Si pair becomes higher than that of Si/SiC pair. Similar conclusion can be obtained when the initial average temperature is lower than 280.00 K, and the reverse temperature difference is 94.98 K correspondingly. The discovery of the crossover and reverse temperature difference in this work would be beneficial to studies on heat transfer enhancement for processors.