S. S. Stvolova, I. Yu. Zubko

DESCRIPTION OF ELASTIC ANISOTROPY OF QUASICRYSTALLINE STRUCTURES USING A DISCRETE ATOMISTIC APPROACH

Prediction of the physical and mechanical properties of nanostructured materials is generally realized within discrete atomistic simulation. Such approach often provides a unique way of studying nanomaterials and requires some restrictions imposed on the used interatomic potentials. A huge amount of different potentials has been used; namely, pairwise, many-particle potentials, the embedded atom method, covalent bond potentials etc. It is well known that, in some cases, computed mechanical properties may differ from experimental data even qualitatively. The paper aims at the demonstration of the ability of different potentials to explain elastic anisotropy by studying invariant representation of the tensor of elastic moduli in the exact form, which has been built using different potentials of interatomic interaction. This makes it possible to study the abilities of different potentials in order to describe the anisotropy of elastic response. The paper demonstrates the ability of two-particle or multi-particle potentials of interatomic interaction on the basis of the Morse potential for the description of the anisotropy of elastic material properties using the obtained invariant representation with an example of two-dimensional quasi-crystalline structures. The pairwise potentials, in contrast to the many-particle embedded atom potential, are shown to be unable to explain elastic anisotropy.

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