Numerical insights on ionic microgels: structure and swelling behaviour

The graphic provides three snapshots of the model showing how structural inhomogeneities arise in ionic microgels when topological disorder and the presence of explicit counterions are accounted for.

Influence of grain size and composition, topology and excess free volume on the deformation behavior of Cu–Zr nanoglasses

The influence of grain size and composition on the mechanical properties of Cu–Zr nanoglasses (NGs) is investigated by molecular dynamics simulations using two model glasses of different alloy composition, namely Cu64Zr36 (Cu-rich) and Cu36Zr64 (Zr-rich). When the grain size is increased, or the fraction of interfaces in these NGs is decreased, we find a transition from a homogeneous to an inhomogeneous plastic deformation, because the softer interfaces are promoting the formation shear transformation zones. In case of the Cu-rich system, shear localization at the interfaces is most pronounced, since both the topological order and free volume content of the interfaces are very different from the bulk phase. After thermal treatment the redistribution of free volume leads to a more homogenous deformation behavior. The deformation behavior of the softer Zr-rich nanoglass, in contrast, is only weakly affected by the presence of glass–glass interfaces, since the interfaces don’t show topological disorder. Our results provide clear evidence that the mechanical properties of metallic NGs can be systematically tuned by controlling the size and the chemical composition of the glassy nanograins.

Theoretical capacity achieved in a LiMn0.5Fe0.4Mg0.1BO3 cathode by using topological disorder

Theoretical capacity and improved rate capability achieved in LiMn0.5Fe0.4Mg0.1BO3 by defect engineering to enable channel-to-channel Li migration.