Publication de 6 numéros par an
ISSN Imprimer: 1543-1649
ISSN En ligne: 1940-4352
Indexed in
COMPUTATIONAL MODELS OF POLYCRYSTALLINE MATERIALS
RÉSUMÉ
Methods of creating digital material representations of polycrystalline structures based on molecular dynamics (MD) simulations are presented in this paper. All simulations are performed using the massively parallel MD solver and the canonical ensemble. The simple pair-wise model and the more sophisticated many-body atomic potential model are utilized. All of the unique features and parameters (e.g., size and crystallographic orientation grain) of each approach, along with the results of the simulations, are discussed in detail and illustrated with proper numerical examples. Additionally, a comparison of the mechanical properties between the ideal monocrystal structure and a series of obtained polycrystalline structures is included, along with a description of the algorithm used in the computation of the mechanical properties and the stress-strain relationships.
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Preparation of Material Representation, in Multiscale Modelling and Optimisation of Materials and Structures, 2022. Crossref