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Title: Concurrent atomistic-continuum modeling of crystalline materials

Abstract

In the work reported here, we present a concurrent atomistic-continuum (CAC) method for modeling and simulation of crystalline materials. The CAC formulation extends the Irving-Kirkwood procedure for deriving transport equations and fluxes for homogenized molecular systems to that for polyatomic crystalline materials by employing a concurrent two-level description of the structure and dynamics of crystals. A multiscale representation of conservation laws is formulated, as a direct consequence of Newton's second law, in terms of instantaneous expressions of unit cell-averaged quantities using the mathematical theory of distributions. Finite element (FE) solutions to the conservation equations, as well as fluxes and temperature in the FE representation, are introduced, followed by numerical examples of the atomic-scale structure of interfaces, dynamics of fracture and dislocations, and phonon thermal transport across grain boundaries. In addition to providing a methodology for concurrent multiscale simulation of transport processes under a single theoretical framework, the CAC formulation can also be used to compute fluxes (stress and heat flux) in atomistic and coarse-grained atomistic simulations.

Authors:
ORCiD logo [1];  [1];  [2]
  1. Univ. of Florida, Gainesville, FL (United States)
  2. Georgia Inst. of Technology, Atlanta, GA (United States)
Publication Date:
Research Org.:
Univ. of Florida, Gainesville, FL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1610864
Grant/Contract Number:  
SC0006539; CMMI 1761553; CMMI 1761512
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 126; Journal Issue: 10; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Physics

Citation Formats

Chen, Youping, Shabanov, Sergei, and McDowell, David L. Concurrent atomistic-continuum modeling of crystalline materials. United States: N. p., 2019. Web. https://doi.org/10.1063/1.5099653.
Chen, Youping, Shabanov, Sergei, & McDowell, David L. Concurrent atomistic-continuum modeling of crystalline materials. United States. https://doi.org/10.1063/1.5099653
Chen, Youping, Shabanov, Sergei, and McDowell, David L. Mon . "Concurrent atomistic-continuum modeling of crystalline materials". United States. https://doi.org/10.1063/1.5099653. https://www.osti.gov/servlets/purl/1610864.
@article{osti_1610864,
title = {Concurrent atomistic-continuum modeling of crystalline materials},
author = {Chen, Youping and Shabanov, Sergei and McDowell, David L.},
abstractNote = {In the work reported here, we present a concurrent atomistic-continuum (CAC) method for modeling and simulation of crystalline materials. The CAC formulation extends the Irving-Kirkwood procedure for deriving transport equations and fluxes for homogenized molecular systems to that for polyatomic crystalline materials by employing a concurrent two-level description of the structure and dynamics of crystals. A multiscale representation of conservation laws is formulated, as a direct consequence of Newton's second law, in terms of instantaneous expressions of unit cell-averaged quantities using the mathematical theory of distributions. Finite element (FE) solutions to the conservation equations, as well as fluxes and temperature in the FE representation, are introduced, followed by numerical examples of the atomic-scale structure of interfaces, dynamics of fracture and dislocations, and phonon thermal transport across grain boundaries. In addition to providing a methodology for concurrent multiscale simulation of transport processes under a single theoretical framework, the CAC formulation can also be used to compute fluxes (stress and heat flux) in atomistic and coarse-grained atomistic simulations.},
doi = {10.1063/1.5099653},
journal = {Journal of Applied Physics},
number = 10,
volume = 126,
place = {United States},
year = {2019},
month = {9}
}

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