Abstract
The development of multi-scale modeling methods reveals to be of undeniable practical importance, especially to describe and predict the mechanical properties of structural materials. The present work aims to relate the atomic scale with the macro-scale performances. To this purpose a model of a crystalline structure based on the Atomic Finite Element Method (AFEM) is developed. The interatomic bonding forces of Van der Waals, the Coulomb electrostatic force and the covalent chemical bond are taken into account. It is then applied to Portlandite (CH) as well as to graphene (triple-layer graphene sheet, TLGSs). Elastic modulus of these structures based on AFEM is determined. Then, modeling of a single crystal can be traced back to the homogenized elastic properties of polycrystals. Elastic constants and elastic modulus by AFEM algorithm are in quite good agreement with literature experiment. These modeling method and algorithm provide some basic reference to other hexagonal structures.
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