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International Journal for Multiscale Computational Engineering

Impact factor: 1.103

ISSN Print: 1543-1649
ISSN Online: 1940-4352

International Journal for Multiscale Computational Engineering

DOI: 10.1615/IntJMultCompEng.2017020429
pages 379-394

METHOD FOR DETERMINING STRUCTURES OF NEW CARBON-BASED 2D MATERIALS WITH PREDEFINED MECHANICAL PROPERTIES

Adam Mrozek
AGH University of Science and Technology, Cracow, Poland
Waclaw Kus
Institute of Computational Mechanics and Engineering, Silesian University of Technology, ul. Konarskiego 18a, 44-100 Gliwice, Poland
Tadeusz Burczynski
Institute of Fundamental Technological Research, Polish Academy of Sciences

ABSTRACT

The following article presents the description and application of an algorithm for optimal searching for the new stable atomic arrangements of two-dimensional graphenelike carbon lattices with predefined mechanical properties. The proposed method combines the evolutionary algorithm and the conjugate-gradient optimization. The main goal of the optimization is to find stable arrangements of carbon atoms placed in the unit cell with imposed periodic boundary conditions, which reveal desired mechanical properties. Examples of the newly obtained models of the flat, carbon materials are presented. Their mechanical properties are additionally validated during the simulation of the tensile tests using molecular dynamics.