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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

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Narojczyk J. W. , Tretiakov K. V. , Wojciechowski K. W.

Computational Methods in Science and Technology

2022

tom 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.