Wyniki wyszukiwania - BazTech

Ograniczanie wyników

2 Computational Methods in Science and Technology

Znaleziono wyników: 2

Liczba wyników na stronie

Wyniki wyszukiwania

Sortuj według:

Ogranicz wyniki do:

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).

Rise of the Poisson’s Ratio in f.c.c. Hard Sphere Crystals with the Narrowest Orthogonal Nanochannels Filled by Hard Spheres of Another Diameter

Narojczyk Jakub W., Tretiakov Konstantin V., Wojciechowski Krzysztof W.

Computational Methods in Science and Technology

2022

Vol. 28, No. 2

61--75

Auxetic materials, i.e. materials exhibiting negative Poisson’s ratio, stand to answer the demand for novel materials with unique and application-tailored properties. The vast range of potential applications motivates researchers to search for new materials with such properties, or to look for ways to modify the properties of existing materials. The study of systems with structural inclusions falls into the latter category. This work reports numerical investigations of elastic properties of hard sphere f.c.c. crystal. The investigations have been focused on Monte Carlo simulations of systems with arrays of inclusions filled by hard spheres of different diameter, resulting in binary systems, i.e. systems composed of two kinds of particles that differ only in size. Two different layouts of narrow nanoinclusions have been studied in the isobaricisothermal ensemble. It has been shown that even the narrowest inclusions can significantly alter elastic properties of hard particle crystal by eliminating auxetic properties while maintaining the effective cubic symmetry.