Thermal conductance of structured silicon nanocrystals
| Autor: | María Florencia Carusela, A. G. Monastra, A. Mancardo Viotti, Edgar Alejandro Bea, Alejandro Soba |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Silicon business.industry chemistry.chemical_element Condensed Matter Physics Computer Science Applications Molecular dynamics Thermal conductivity chemistry Nanocrystal Mechanics of Materials Modeling and Simulation Optoelectronics General Materials Science Silicon nanocrystals business |
| Zdroj: | Modelling and Simulation in Materials Science and Engineering. 28:075004 |
| ISSN: | 1361-651X 0965-0393 |
| Popis: | We calculate the thermal conductance of a structured silicon nanocrystal with a hole of different sizes. The numerical study is based on non-equilibrium molecular dynamics simulations using two potential models for the interatomic interactions: (i) an empirical Tersoff–Brenner (Tersoff) potential; (ii) a semi-empirical tight binding (TB) potential. TB potential model predicts a similar thermal conductance for the nanocrystal with no hole and with a small size hole, which contrasts with the monotonic decrease predicted by Tersoff potential model. In addition, thermal conductance decreasing is higher for TB potential model when the surface-to-volume ratio increases. This points out that to study thermal properties of nanostructures with high surface-to-volume ratio is mandatory the use of potential models with high transferability to take adequately into account the relevant quantum physical effects due to boundaries and surfaces. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|