Molecular-Dynamics Analysis of the Mechanical Behavior of Plasma-Facing Tungsten.

We report a systematic computational analysis of the mechanical behavior of plasma-facing component (PFC) tungsten focusing on the impact of void and helium (He) bubble defects on the mechanical response beyond the elastic regime. Specifically, we explore the effects of porosity and He atomic fraction on the mechanical properties and structural response of PFC tungsten, at varying temperature and bubble size. We find that the Young modulus of defective tungsten undergoes substantial softening that follows an exponential scaling relation as a function of matrix porosity and He atomic content.

Elastic Properties of Plasma-Exposed Tungsten Predicted by Molecular-Dynamics Simulations.

We report results of systematic molecular-dynamics computations of the elastic properties of single-crystalline tungsten containing structural defects, voids and overpressurized He nanobubbles, related to plasma exposure of tungsten serving as a plasma-facing component (PFC) in nuclear fusion devices. Our computations reveal that the empty voids are centers of dilatation resulting in the development of tensile stress in the tungsten matrix, whereas He-filled voids (nanobubbles) introduce compressive stress in the plasma-exposed tungsten. We find that the dependence of the elastic moduli of plasma-exposed tungsten, namely, the bulk, Young, and shear modulus, on its void fraction follows a universal exponential scaling relation.

Multiscale Shear-Lag Analysis of Stiffness Enhancement in Polymer-Graphene Nanocomposites.

Graphene and other two-dimensional (2D) materials are of emerging interest as functional fillers in polymer-matrix composites. In this study, we present a multiscale atomistic-to-continuum approach for modeling interfacial stress transfer in graphene-high-density polyethylene (HDPE) nanocomposites. Via detailed characterization of atomic-level stress profiles in submicron graphene fillers, we develop a modified shear-lag model for short fillers.

A Comparison of the Elastic Properties of Graphene- and Fullerene-Reinforced Polymer Composites: The Role of Filler Morphology and Size.

Nanoscale carbon-based fillers are known to significantly alter the mechanical and electrical properties of polymers even at relatively low loadings. We report results from extensive molecular-dynamics simulations of mechanical testing of model polymer (high-density polyethylene) nanocomposites reinforced by nanocarbon fillers consisting of graphene flakes and fullerenes. By systematically varying filler concentration, morphology, and size, we identify clear trends in composite stiffness with reinforcement.