Auxeticity Tuning by Nanolayer Inclusion Ordering in Hard Sphere Crystals

Designing a particular change in a system structure to achieve the desired elastic properties of materials for a given task is challenging. Recent studies of purely geometrical atomic models have shown that structural modifications on a molecular level can lead to interesting and desirable elastic properties. Still, the result of such changes is usually difficult to predict. The present work concerns the impact of nanolayer inclusion ordering in hard sphere crystals on their elastic properties, with special attention devoted to their auxetic properties. Two sets of representative models, based on cubic crystals consisting of 6×6×6 unit cells of hard spheres and containing either neighboring or separated layers of spheres of another diameter, oriented orthogonally to the [001] direction, have been studied by Monte Carlo simulations in the isothermal–isobaric (NpT) ensemble. Their elastic constants have been evaluated using the Parinello–Rahman approach. The Monte Carlo simulations showed that introducing the layer inclusions into a pure face-centered cubic (FCC) structure leads to the system’s symmetry changes from cubic symmetry to tetragonal in both cases. Essential changes in the elastic properties of the systems due to layer ordering were found both for neighboring and separated inclusions. It has been found that the choice of a set of layer inclusions allows one to tune the auxetic properties in two crystallographic directions ([110][11̲0] and [101][1̲01]). In particular, this study revealed that the change in layer ordering (from six separated layers to six neighboring ones) allows for, respectively: (i) enhancing auxeticity of the system in the [101][1̲01] direction with almost loss of auxetic properties in the [110][11̲0] direction in the case of six separated layers, while (ii) in the case of six neighboring layers, keeping the auxetic properties in both auxetic directions independently of the size of spheres constituting inclusions.