engleski

Modeling of material deformation responses using atomistic scale submodel

In this work continuum model drives the atomistic submodel by providing boundary displacement for molecular dynamics simulation. As a proof of concept, we firstly present simple truss elements with atomistic submodel of a 1D chain of atoms interacting through Lennard Jones interatomic potential. 2D extension of the model is further developed by connecting analytically solvable problems with atomistic submodel employing realistic interatomic potentials that simulate the proximity of the sharp notches with high- stress concentrations. Our approach using atomistic submodel allows a significant reduction of the vast amount of data and provides effective atomistic to mesoscopic scale unification. We have developed an effective algorithm capable of finite elements method to atomistic submodel physical information exchange.

molecular dynamics ; stress ; spatial averaging ; multiscale modelling

Objavljeni rad ima prošireni sažetak tiskan u knjizi "Book of Abstracts", 1 str. (86.), ISSN 2584-7716, dok je cjeloviti rad izdan u elektroničkom formatu na USB-u i ima 8 stranica. USB ima ISSN 2623-6133 (Izdao: Croatian Society of Mechanics - CSM).