Preliminary results on the influence of periodically distributed cylindrical nanoinclusions introduced into the f.c.c. hard sphere crystal on its elastic properties and the Poisson's ratio are presented. The nanoinclusions are oriented along the [001]-direction and filled with hard spheres of diameter different from the spheres forming the matrix crystal. The Monte Carlo simulations show that symmetry of the crystal changes from the cubic to tetragonal one. In the case when spheres inside the inclusion are smaller than spheres forming the crystal, the changes of Poisson's ratio are qualitatively similar to the changes observed earlier in the Yukawa sphere crystal, that is, the introduction of nanochannels causes simultaneous decrease of the Poisson's ratio in the [110][1 10]-direction, and its increase in [110][001]-direction. Filling the nanochannel with spheres having diameters greater than that of the spheres in the crystalline matrix, causes a decrease of the Poisson's ratio value from 0.065 down to À0.365 in [111][11 2]-direction. The dependence of the minimal Poisson's ratio on the direction of the applied load is shown in a form of surfaces in spherical coordinates, for selected values of nanochannel particle diameters. The most negative value of the Poisson's ratio found amongst all systems studied was as low as À0.873.
Monte Carlo simulations in the isobaric–isothermal ensemble with variable shape of the periodic box are used to study elastic properties of two‐dimensional (2D) model systems of hard discs with parallel layers of hard cyclic hexamers. Both the particles in their pure phases form elastically isotropic crystals. However, the crystal of discs shows positive and that of hexamers – negative Poisson's ratio (PR). The studied systems with layers are of low symmetry. Hence, a general analytic formula for the orientational dependence of PR in 2D systems is applied to such systems. It is shown that, by changing parameters of the particles and their relative concentration, as well as orientation of the layers, one can obtain systems which are non‐auxetic (their PR is positive), auxetic (their PR is negative), or partially auxetic ones (their PR is negative for some directions and positive for other ones). If the disks and hexamers are interpreted as small molecules, the obtained results indicate that by introducing auxetic nano‐layers one can strongly modify PR of crystals or even thin layers. The periodic box with N=224 particles can be thought of as a model of a thin layer or as a model crystalline structure with parallel horizontal layers built of four hard cyclic hexamer rows in the hard disc system.
Negative Poisson’s ratio materials (called auxetics) reshape our centuries-long understanding of the elastic properties of materials. Their vast set of potential applications drives us to search for auxetic properties in real systems and to create new materials with those properties. One of the ways to achieve the latter is to modify the elastic properties of existing materials. Studying the impact of inclusions in a crystalline lattice on macroscopic elastic properties is one of such possibilities. This article presents computer studies of elastic properties of f.c.c. hard sphere crystals with structural modifications. The studies were performed with numerical methods, using Monte Carlo simulations. Inclusions take the form of periodic arrays of nanochannels filled by hard spheres of another diameter. The resulting system is made up of two types of particles that differ in size. Two different layouts of mutually orthogonal nanochannels are considered. It is shown that with careful choice of inclusions, not only can one impact elastic properties by eliminating auxetic properties while maintaining the effective cubic symmetry, but also one can control the anisotropy of the cubic system.
The elastic properties of f.c.c. hard sphere crystals with periodic arrays of nanoinclusions filled by hard spheres of another diameter are the subject of this paper. It has been shown that a simple modification of the model structure is sufficient to cause very significant changes in its elastic properties. The use of inclusions in the form of joined (mutually orthogonal) layers and channels showed that the resulting tetragonal system exhibited a complete lack of auxetic properties when the inclusion spheres reached sufficiently large diameter. Moreover, it was very surprising that this hybrid inclusion, which can completely eliminate auxeticity, was composed of components that, alone, in these conditions, enhanced the auxeticity either slightly (layer) or strongly (channel). The study was performed with computer simulations using the Monte Carlo method in the isothermal-isobaric (NpT) ensemble with a variable box shape.
The re-entrant honeycomb microstructure is one of the most famous, typical examples of an auxetic structure. The re-entrant geometries also include other members as, among others, the star re-entrant geometries with various symmetries. In this paper, we focus on one of them, having a 6-fold symmetry axis. The investigated systems consist of binary hard discs (two-dimensional particles with two slightly different sizes, interacting through infinitely repulsive pairwise potential), from which different structures, based on the mentioned geometry, were formed. To study the elastic properties of the systems, computer simulations using the Monte Carlo method in isobaric-isothermal ensemble with varying shape of the periodic box were performed. The results show that all the considered systems are isotropic and not auxetic—their Poisson’s ratio is positive in each case. Moreover, Poisson’s ratios of the majority of examined structures tend to +1 with increasing pressure, which is the upper limit for two-dimensional isotropic media, thus they can be recognized as the ideal non-auxetics in appropriate thermodynamic conditions. The results obtained contradict the common belief that the unique properties of metamaterials result solely from their microstructure and indicate that the material itself can be crucial.
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