Diameter-dependent elastic properties of carbon nanotube-polymer composites: Emergence of size effects from atomistic-scale simulations

We propose a computational procedure to assess size effects in nonfunctionalized single-walled carbon nanotube (CNT)-polymer composites. The procedure upscales results obtained with atomistic simulations on a composite unit cell with one CNT to an equivalent continuum composite model with a large number of CNTs. Molecular dynamics simulations...

Multiscale computational modeling of size effects in carbon nanotube-polymer composites

The development of carbon nanotube(CNT)-polymer composites advocates for a better understanding of their physical and mechanical properties that depend on the diameter of the embedded CNTs. Given that the experimental assessment of size effects is extremely difficult, the use of numerical models can be enormously helpful. However, since size...

Molecular dynamics simulations of ballistic He penetration into W fuzz

Results are presented of large-scale Molecular Dynamics simulations of low-energy He bombardment of W nanorods, or so-called 'fuzz' structures. The goal of these simulations is to see if ballistic He penetration through W fuzz offers a more realistic scenario for how He moves through fuzz layers than He diffusion through fuzz nanorods....

Inconsistencies in modelling interstitials in FeCr with empirical potentials

We present empirical potential and Density Functional Theory results of interstitials in FeCr and pure Cr. Results show that potentials for the original and revised two-band model, a recently introduced third two-band model, and for the revised concentration-dependent model produce errors of up to multiple eV in formation and binding energies...