Molecular models of polycrystalline and porous materials

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Molecular models of polycrystalline and porous materials

Adam Mrozek

Institute of Computer Science, Cracow University of Technology,Warszawska 24, 31-155 Cracow, Poland.

DOI:

https://doi.org/10.7494/cmms.2014.1.0473

Abstract:

Creation of the metallic polycrystalline and porous structures based on the molecular dynamics (MD) simulations are presented in this paper. The simple Morse potential, as well as, the more sophisticated Embedded Atom Method (EAM) are engaged to model atomic interactions. The presented methods of creation of the polycrystalline and porous molecular models are discussed and illustrated with proper numerical examples. The series of tensile tests and comparison of the mechanical properties between obtained polycrystalline structures is included, along with the description of the algorithm of the computation of the mechanical properties and the stress-strain relations. Additional tests are carried out with ideal Morse and EAM monocrystals in order to validate our molecular models and results. The simulations of creation polycrystalline and porous models are performed using the massively-parallel MD solver with NVT ensemble and tensile tests utilize so-called Non-Equilibrium Molecular Dynamics (NEMD).

Cite as:

Mrozek, A. (2014). Molecular models of polycrystalline and porous materials. Computer Methods in Materials Science, 14(1), 27 – 36. https://doi.org/10.7494/cmms.2014.1.0473

Article (PDF):

Keywords:

Nanomechanics, Polycrystals, Porous materials, Molecular dynamics, Digital material representation, Mechanical properties

References: