A three-layer-mesh bridging domain for coupled atomistic-continuum simulations at finite temperature: formulation and testing

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Publication Type pre-print
School or College College of Engineering
Department Materials Science & Engineering
Creator Liu, Feng
Other Author Sadeghirad, Alireza
Title A three-layer-mesh bridging domain for coupled atomistic-continuum simulations at finite temperature: formulation and testing
Date 2014-01-01
Description Although concurrent multiscale methods have been well developed for zero-temperature simulations, improvements are needed to meet challenges pertaining to finite-temperature simulations. Bridging domain method (BDM) is one of the most efficient and widely-used multiscale atomistic-continuum techniques. It is recently revealed that the BDM coupling algorithm has a cooling effect on the atoms in the bridging domain (BD), and application of thermostats to rectify the cooling effect in the original BDM formulation is unstable. We propose improvement of the BDM formulation for finite-temperature simulations by employing a three-layer mesh structure in the BD, consisting of coarse, meso, and atomic meshes. The proposed method uses a mesh-independent physics-based discrimination between thermal and mechanical waves to define and introduce a meso mesh that is independent of the finite-element (FE) mesh. Temperature stability in the BD is achieved by constraining only the mechanical part of atomic motion to the FE displacements while unconstrained thermal vibrations are thermostatted using local thermostats in the BD. The new architecture of three-layer-mesh BD effectively mitigates the temperature cooling effect encountered by the conventional BDM as well as suppresses the spurious mechanical wave reflection. Numerical simulations have shown the robustness and accuracy of the proposed multiscale method at finite temperature.
Type Text
Publisher Elsevier
Volume 268
First Page 299
Last Page 317
Language eng
Bibliographic Citation Sadeghirad, A., & Liu, F. (2014). A three-layer-mesh bridging domain for coupled atomistic-continuum simulations at finite temperature: formulation and testing. Computer Methods in Applied Mechanics and Engineering, 268, 299-317.
Rights Management (c) Elsevier ; Authors manuscript from Sadeghirad, A., & Liu, F. (2014). A three-layer-mesh bridging domain for coupled atomistic-continuum simulations at finite temperature: Formulation and testing. Computer Methods in Applied Mechanics and Engineering, 268, 299-317. http://dx.doi.org/10.1016/j.cma.2013.09.013
Format Medium application/pdf
Format Extent 3,103,978 bytes
Identifier uspace,18407
ARK ark:/87278/s6pc6bd9
Setname ir_uspace
Date Created 2014-03-17
Date Modified 2021-05-06
ID 711868
Reference URL https://collections.lib.utah.edu/ark:/87278/s6pc6bd9
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