Finite temperature mechanical properties of nanostructures with first principles accuracy

Laurent Pizzagalli (1)

1 PPrime [Poitiers] - Institut Pprime [UPR 3346]

This article reports an original approach allowing to simulate the compression at finite temperature of nanostructures, based on the combination of external forces with Car-Parrinello molecular dynamics. An example of a successful application is described, the compression of buckminster-fullerene C60 at room temperature. It is shown that the C60 shell breaks at much lower strains than previously predicted, with a maximum contact force of 30 nN. This simple example demonstrates the potential of this approach, which can be especially useful to determine the mechanical properties of nanoparticles and clusters with an outstanding accuracy.

Domaines: Matière Condensée [cond-mat]

Laurent Pizzagalli. Finite temperature mechanical properties of nanostructures with first principles accuracy. Physical Review B: Condensed Matter (1978-1997), 2020, 102, ⟨10.1103/PhysRevB.102.094102⟩. ⟨hal-02933767⟩