Reference : Molecular dynamics/xfem coupling by a three-dimensional extended bridging domain with...
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Molecular dynamics/xfem coupling by a three-dimensional extended bridging domain with applications to dynamic brittle fracture
Talebi, H. [Institute of Structural Mechanics, Bauhaus-Universiẗat Weimar, Marienstr. 15, D-99423, Weimar, Germany]
Silani, M. [Department of Mechanical Engineering, Isfahan University of Technology, Isfahan, 83111, Iran]
Bordas, Stéphane mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Engineering Research Unit]
Kerfriden, P. [Institute of Mechanics and Advanced Materials, Theoretical and Computational Mechanics, Cardiff University, Cardiff, CF24 3AA, United Kingdom]
Rabczuk, T. [Institute of Structural Mechanics, Bauhaus-Universiẗat Weimar, Marienstr. 15, D-99423, Weimar, Germany, School of Civil, Environmental and Architectural Engineering, Korea University, South Korea]
International Journal for Multiscale Computational Engineering
Yes (verified by ORBilu)
[en] Atomistic simulation ; Crack ; Extended finite elements ; Multiscale ; Atomistic simulations ; Bridging domain methods ; Dislocation nucleation ; Extended finite element method ; Material behavior ; Three-dimensional crack problems ; Brittle fracture ; Molecular dynamics ; Three dimensional ; Cracks
[en] We propose a method to couple a three-dimensional continuum domain to a molecular dynamics domain to simulate propagating cracks in dynamics. The continuum domain is treated by an extended finite element method to handle the discontinuities. The coupling is based on the bridging domain method, which blends the continuum and atomistic energies. The Lennard-Jones potential is used to model the interactions in the atomistic domain, and the Cauchy-Born rule is used to compute the material behavior in the continuum domain. To our knowledge, it is the first time that a three dimensional extended bridging domain method is reported. To show the suitability of the proposed method, a threedimensional crack problem with an atomistic region around the crack front is solved. The results show that the method is capable of handling crack propagation and dislocation nucleation. © 2013 by Begell House, Inc.
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