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Recent progress in the concurrent atomistic-continuum method and its application in phonon transport

Published online by Cambridge University Press:  24 October 2017

Xiang Chen ,
Weixuan Li ,
Adrian Diaz ,
Yang Li ,
Youping Chen  and
David L. McDowell
Xiang Chen*
Affiliation:
Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, Florida 32611, USA
Weixuan Li
Affiliation:
Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, Florida 32611, USA
Adrian Diaz
Affiliation:
Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, Florida 32611, USA
Yang Li
Affiliation:
Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, Florida 32611, USA
Youping Chen
Affiliation:
Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, Florida 32611, USA
David L. McDowell
Affiliation:
Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA
*
Address all correspondence to Xiang Chen at xiangchen@ufl.edu
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Abstract

This work presents the recent progress in the development of the concurrent atomistic-continuum (CAC) method for coarse-grained space- and time-resolved atomistic simulations of phonon transport. Application examples, including heat pulses propagating across grain boundaries and phase interfaces, as well as the interactions between phonons and moving dislocations, are provided to demonstrate the capabilities of CAC. The simulation results provide visual evidence and reveal the underlying physics of a variety of phenomena, including phonon focusing, wave interference, dislocation drag, interfacial Kapitza resistance caused by quasi-ballistic phonon transport, etc. A new method to quantify fluxes in transient transport processes is also introduced.

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MRS Communications , Volume 7 , Issue 4 , December 2017 , pp. 785 - 797
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Copyright © Materials Research Society 2017 

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