Investigation of thermal, structural and dynamic properties of metallic lead nanocrystals by molecular dynamics simulation

Metallic nanocrystals, which have an important role in the development of nanoscience and nanotechnology, have many unique physical and chemical properties such as high thermal and electrical conductivity, optical transmittance, high flexibility and strength compared to bulk materials due to their surface effects. For the development and production of new nano technological devices, it is necessary to have a good understanding of the thermal, mechanical and electronic properties of nanocrystals. In addition, the characterization of the thermal and mechanical properties of the nanocrystal depending on its size, shape and size is an important basis for understanding the validity of the theoretical propositions put forward. Although there are many studies conducted with experimental methods on the thermal, mechanical, optical and electronic properties of nanocrystals, experimental techniques are very limited in explaining the atomic structural and dynamic properties of nanostructures under external effects such as temperature and pressure. In the theoretical field, with the rapid development of computer technology and calculation methods, especially molecular dynamics simulation technique, it offers a rich analysis opportunity to understand the melting mechanism of nanocrystals by easily handling many external factors that cannot be controlled in the experimental environment. In this study, the effects of size, shape, and size of the nanostructure on the thermal, structural, and dynamic properties of lead metallic nanocrystals were investigated using the molecular dynamics simulation technique on a wide temperature scale. In addition, the roles of these effects on the melting mechanism of lead nanocrystals were also determined.