Elastic Properties of the FCC Hard Sphere Crystal With Nanolayer–Nanochannel Inclusions Formed by the Aperiodic Crystalline Phase of Hard Dumbbells

Obtaining new materials or composites with specific elastic properties tailored for particular applications is often a complex task. An alternative approach is to modify the structure of existing materials to achieve the desired properties. Although still challenging, this method tends to be more cost‐effective and faster to implement. In this context, using computer simulations to evaluate the elastic properties of systems with inclusions is a suitable strategy. The subject of the present work, is extensive studies on the elastic properties of FCC hardsphere crystals containing nanolayer–nanochannel inclusions, formed by the aperiodic crystalline phase of hard dumbbells [K. W. Wojciechowski Phys. Lett. A 1987, vol. 122(6–7), 377–380]. Recent research indicates that the presence of this degenerate crystalline phase notably decreases Poisson's ratio in the [110] direction (−0.235) and enhances overall auxetic behaviour [J.W. Narojczyk, Materials 2024, vol. 17(22), 5558]. Here, we show how the introduction of nanolayer–nanochannel inclusions, formed by hard dumbbells, influences the elastic properties of the system, in particular the auxetic ones. It has been found that increasing the thickness of nanochannels or the number of adjacent nanolayers, respectively, results in a monotonic decrease or the complete elimination of auxetic properties.