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The f.c.c. Crystals of Hard Spheres with an Array of [001]-Nanochannel Inclusions Filled by the Simplest Hard Sphere Molecules

Narojczyk Jakub W.

Computational Methods in Science and Technology

2023

Vol. 29, No. 1-4

37--44

In this work the systems composed of particles interacting with hard potential are investigated. These systems feature certain modifications to the crystal structure – selected particles are replaced with ones that differ slightly in their diameters. Such modifications, which can be thought of as “inclusions”, concern particles located in cylindrical nanochannels, oriented in [001] direction. In this study, for the first time, additional constrains have been imposed on the particles forming the inclusions. Namely, the replaced spheres have been randomly grouped into neighbouring pairs which were connected to form simple, di-atomic molecules. The results have been compared with previously investigated systems with similar inclusions but without the connections, i.e. filled only by spheres. The comparison of elastic properties between these systems is presented. It is shown that inclusions filled with dimers have different impact on the values of elastic compliances. It has been demonstrated that by introducing a small number of molecules made of spheres whose diameters differ from the rest of the particles forming the crystal, one is able to modify the hardness and shear resistance of the f.c.c. crystal without changing the Poisson’s ratio (with respect to the analogous system without additional constrains imposed on the inclusion particles).