Nanoscale heat flow predictions (Vol. 45 No.4)

Snapshot of the final configuration of a nc-Si sample. Credit: Melis et al.

A new study predicts that heat flow in novel nanomaterials could contribute to creating environmentally friendly and cost-effective nanometric-scale energy devices.

Physicists are now designing novel materials with physical properties tailored to meet specific energy consumption needs. Before these so-called materials-by-design can be applied, it is essential to understand their characteristics, such as heat flow. Now, the authors have developed a predictive theoretical model for heat flux in these materials, using atom-scale calculations. These findings could have implications for optimizing the thermal budget of nanoelectronic devices or in the production of energy through thermoelectric effects in novel nanomaterials.

The authors adopted a method called approach equilibrium molecular dynamics (AEMD), which is robust and suitable for representing large systems to deliver trustworthy predictions on thermal transport. Ultimately, the model could be applied to semiconductors used as high-efficiency thermoelectrics, and to graphene nanoribbons used as heat sinks for so-called ultra large scale integration devices, such as computer microprocessors.

C. Melis, R. Dettori, S. Vandermeulen and L. Colombo, “Calculating thermal conductivity in a transient conduction regime: theory and implementation”, Eur. Phys. J. B, 87, 96 (2014)