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International Journal for Multiscale Computational Engineering
IF: 1.016 5-Year IF: 1.194 SJR: 0.452 SNIP: 0.68 CiteScore™: 1.18

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

International Journal for Multiscale Computational Engineering

DOI: 10.1615/IntJMultCompEng.2015013090
pages 145-161

COMPUTATIONAL MODELS OF POLYCRYSTALLINE MATERIALS

Adam Mrozek
AGH University of Science and Technology, Cracow, Poland
Tadeusz Burczynski
Institute of Fundamental Technological Research, Polish Academy of Sciences

ABSTRACT

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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