Phonon spectrum and phonon focusing in coarse-grained atomistic simulations

Li, Yang; Li, Weixuan; Chen, Xiang; Diaz, Adrian; McDowell, David L.; Chen, Youping

doi:10.1016/j.commatsci.2019.02.020

Phonon spectrum and phonon focusing in coarse-grained atomistic simulations

Journal Article · Mon Feb 25 23:00:00 EST 2019 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2019.02.020· OSTI ID:1610863

Li, Yang ^[1]; Li, Weixuan ^[2]; Chen, Xiang ^[2]; Diaz, Adrian ^[2]; McDowell, David L. ^[3]; Chen, Youping ^[2]

Univ. of Florida, Gainesville, FL (United States); DOE/OSTI
Univ. of Florida, Gainesville, FL (United States)
Georgia Institute of Technology, Atlanta, GA (United States)

This work investigates the accuracy, efficiency, and applicability of coarse-grained (CG) atomistic methods in simulation of phonon dynamics. First, we compute and compare phonon dispersion relations in CG models with those in atomically resolved models, using the concurrent atomistic-continuum (CAC). The CG atomistic models using the CAC method are shown to reproduce long-wavelength phonons with great accuracy, while capturing the dynamics of some short-wavelength phonons that are usually inaccessible to CG methods. We then present CG simulation results of the propagation of heat pulses in Si with the interaction between atoms being modelled with the Stillinger-Weber potential; the experimentally observed phonon-focusing patterns in the (1 0 0) and (1 1 1) planes of Si crystals are reproduced. The accuracy and efficiency of the CAC method in CG simulation of acoustic and optical phonon branches are quantified with respect to atomically-resolved molecular dynamics simulations. The applicability and limitations of concurrent multiscale methods in the simulation of phonon transport across atomistic-continuum interface are investigated. Possible ways to overcome the limitations are discussed.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Florida, Gainesville, FL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0006539

OSTI ID:: 1610863

Alternate ID(s):: OSTI ID: 1547698

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Vol. 162; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Phonon spectrum and phonon focusing in coarse-grained atomistic simulations

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