Modeling the mechanical properties of nanoparticles: a review

Nanoparticles are commonly used in various fields of applications such as electronics, catalysis or engineering where they can be subjected to a certain amount of stress leading to structural instabilities or irreversible damages. In contrast with bulk materials, nanoparticles can sustain extremely high stresses (in the GPa range) and ductility, even in the case of originally brittle materials. This review article focuses on the modeling of the mechanical properties of nanoparticles, with an emphasis on elementary deformation processes. Various simulation methods are described, from classical molecular dynamics calculations, the best suited method when applied to the modeling the mechanics of nanoparticles, to dislocation dynamics based hybrid methodologies. We detail themechanical behaviour of nanoparticles for a large array of material classes (metals, semi-conductors, ceramics, etc.), as well as their deformation processes. Regular crystalline nanoparticles are addressed, as well as more complex systems such as nanoporous or core-shell particles. In addition to the exhaustive review on the recent works published on the topic, challenges and future trends are proposed, providing solid foundations for forthcoming investigations.

Automated summary

The review article discusses the modeling of the mechanical properties of nanoparticles, including different deformation processes and applications across various material classes. It explores the mechanical behavior of nanoparticles, from regular crystalline particles to more complex nanoporous materials and core-shell particles. Challenges and future trends are also proposed, providing a solid foundation for further investigations.