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

Title: Phonon spectrum and phonon focusing in coarse-grained atomistic simulations

Journal Article · Tue Feb 26 00:00:00 EST 2019 · Computational Materials Science

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

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

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)

View Accepted Manuscript (Publisher)

Cite

Export

Save

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

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

Grant/Contract Number:: SC0006539; TG-MSS180017; TG-DMR190008

OSTI ID:: 1610863

Alternate ID(s):: OSTI ID: 1547698

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

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 6 works

Citation information provided by
Web of Science

References (50)

Size effects in molecular dynamics thermal conductivity predictions Sellan, D. P.; Landry, E. S.; Turney, J. E. Physical Review B, Vol. 81, Issue 21 https://doi.org/10.1103/PhysRevB.81.214305	journal	June 2010
Assessment of atomistic coarse-graining methods Chen, Youping; Zimmerman, Jonathan; Krivtsov, Anton International Journal of Engineering Science, Vol. 49, Issue 12 https://doi.org/10.1016/j.ijengsci.2011.03.018	journal	December 2011
Multiscale coarse graining of liquid-state systems Izvekov, Sergei; Voth, Gregory A. The Journal of Chemical Physics, Vol. 123, Issue 13 https://doi.org/10.1063/1.2038787	journal	October 2005
A Multiscale Coarse-Graining Method for Biomolecular Systems Izvekov, Sergei; Voth, Gregory A. The Journal of Physical Chemistry B, Vol. 109, Issue 7 https://doi.org/10.1021/jp044629q	journal	February 2005
An analysis of the quasicontinuum method Knap, J.; Ortiz, M. Journal of the Mechanics and Physics of Solids, Vol. 49, Issue 9 https://doi.org/10.1016/S0022-5096(01)00034-5	journal	September 2001
Coarse-grained molecular dynamics: Nonlinear finite elements and finite temperature Rudd, Robert E.; Broughton, Jeremy Q. Physical Review B, Vol. 72, Issue 14 https://doi.org/10.1103/PhysRevB.72.144104	journal	October 2005
Concurrent Coupling of Length Scales in Solid State Systems Rudd, R. E.; Broughton, J. Q. physica status solidi (b), Vol. 217, Issue 1 https://doi.org/10.1002/(SICI)1521-3951(200001)217:1<251::AID-PSSB251>3.0.CO;2-A	journal	January 2000
Connecting molecular dynamics to micromorphic theory. (I). Instantaneous and averaged mechanical variables Chen, Youping; Lee, James D. Physica A: Statistical Mechanics and its Applications, Vol. 322 https://doi.org/10.1016/S0378-4371(02)01921-0	journal	May 2003
Connecting molecular dynamics to micromorphic theory. (II). Balance laws Chen, Youping; Lee, James D. Physica A: Statistical Mechanics and its Applications, Vol. 322 https://doi.org/10.1016/S0378-4371(02)01922-2	journal	May 2003
Atomistic viewpoint of the applicability of microcontinuum theories Chen, Youping; Lee, James D.; Eskandarian, Azim International Journal of Solids and Structures, Vol. 41, Issue 8 https://doi.org/10.1016/j.ijsolstr.2003.11.030	journal	April 2004
Reformulation of microscopic balance equations for multiscale materials modeling Chen, Youping The Journal of Chemical Physics, Vol. 130, Issue 13 https://doi.org/10.1063/1.3103887	journal	April 2009
Atomistic formulation of a multiscale field theory for nano/micro solids Chen, Y.; Lee, J. Philosophical Magazine, Vol. 85, Issue 33-35 https://doi.org/10.1080/14786430500362595	journal	November 2005
Atomistic counterpart of micromorphic theory Chen, Y.; Lee, J. D.; Eskandarian, A. Acta Mechanica, Vol. 161, Issue 1-2 https://doi.org/10.1007/s00707-002-0981-2	journal	March 2003
Determining material constants in nonlocal micromorphic theory through phonon dispersion relations Zeng, Xiaowei; Chen, Youping; Lee, James D. International Journal of Engineering Science, Vol. 44, Issue 18-19 https://doi.org/10.1016/j.ijengsci.2006.08.002	journal	November 2006
Examining the physical foundation of continuum theories from the viewpoint of phonon dispersion relation Chen, Youping; Lee, James D.; Eskandarian, Azim International Journal of Engineering Science, Vol. 41, Issue 1 https://doi.org/10.1016/S0020-7225(02)00141-6	journal	January 2003
Determining material constants in micromorphic theory through phonon dispersion relations Chen, Youping; Lee, James D. International Journal of Engineering Science, Vol. 41, Issue 8 https://doi.org/10.1016/S0020-7225(02)00321-X	journal	May 2003
The Statistical Mechanical Theory of Transport Processes. IV. The Equations of Hydrodynamics Irving, J. H.; Kirkwood, John G. The Journal of Chemical Physics, Vol. 18, Issue 6 https://doi.org/10.1063/1.1747782	journal	June 1950
Coarse-grained atomistic simulation of dislocations Xiong, Liming; Tucker, Garritt; McDowell, David L. Journal of the Mechanics and Physics of Solids, Vol. 59, Issue 2 https://doi.org/10.1016/j.jmps.2010.11.005	journal	February 2011
Coarse-grained atomistic simulations of dislocations in Al, Ni and Cu crystals Xiong, Liming; Deng, Qian; Tucker, Garritt J. International Journal of Plasticity, Vol. 38 https://doi.org/10.1016/j.ijplas.2012.05.002	journal	November 2012
Nucleation and growth of dislocation loops in Cu, Al and Si by a concurrent atomistic-continuum method Xiong, Liming; McDowell, David L.; Chen, Youping Scripta Materialia, Vol. 67, Issue 7-8 https://doi.org/10.1016/j.scriptamat.2012.07.026	journal	October 2012
Validation of the Concurrent Atomistic-Continuum Method on Screw Dislocation/Stacking Fault Interactions Xu, Shuozhi; Xiong, Liming; Chen, Youping Crystals, Vol. 7, Issue 5 https://doi.org/10.3390/cryst7050120	journal	April 2017
Coarse-grained elastodynamics of fast moving dislocations Xiong, Liming; Rigelesaiyin, Ji; Chen, Xiang Acta Materialia, Vol. 104 https://doi.org/10.1016/j.actamat.2015.11.037	journal	February 2016
Concurrent atomistic–continuum simulations of dislocation–void interactions in fcc crystals Xiong, Liming; Xu, Shuozhi; McDowell, David L. International Journal of Plasticity, Vol. 65 https://doi.org/10.1016/j.ijplas.2014.08.002	journal	February 2015
Concurrent atomistic and continuum simulation of strontium titanate Yang, Shengfeng; Xiong, Liming; Deng, Qian Acta Materialia, Vol. 61, Issue 1 https://doi.org/10.1016/j.actamat.2012.09.032	journal	January 2013
Coarse-graining atomistic dynamics of brittle fracture by finite element method Deng, Qian; Xiong, Liming; Chen, Youping International Journal of Plasticity, Vol. 26, Issue 9 https://doi.org/10.1016/j.ijplas.2010.04.007	journal	September 2010
Concurrent atomistic–continuum simulation of polycrystalline strontium titanate Yang, Shengfeng; Zhang, Ning; Chen, Youping Philosophical Magazine, Vol. 95, Issue 24 https://doi.org/10.1080/14786435.2015.1076178	journal	August 2015
Prediction of phonon properties of 1D polyatomic systems using concurrent atomistic–continuum simulation Xiong, Liming; Chen, Xiang; Zhang, Ning Archive of Applied Mechanics, Vol. 84, Issue 9-11 https://doi.org/10.1007/s00419-014-0880-8	journal	July 2014
A coherent phonon pulse model for transient phonon thermal transport Chen, Xiang; Chernatynskiy, Aleksandr; Xiong, Liming Computer Physics Communications, Vol. 195 https://doi.org/10.1016/j.cpc.2015.05.008	journal	October 2015
Sequential slip transfer of mixed-character dislocations across Σ3 coherent twin boundary in FCC metals: a concurrent atomistic-continuum study Xu, Shuozhi; Xiong, Liming; Chen, Youping npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2015.16	journal	January 2016
Effects of phonons on mobility of dislocations and dislocation arrays Chen, Xiang; Xiong, Liming; McDowell, David L. Scripta Materialia, Vol. 137 https://doi.org/10.1016/j.scriptamat.2017.04.033	journal	August 2017
Formalism for the calculation of local elastic constants at grain boundaries by means of atomistic simulation Kluge, M. D.; Wolf, D.; Lutsko, J. F. Journal of Applied Physics, Vol. 67, Issue 5 https://doi.org/10.1063/1.345533	journal	March 1990
Computer simulation of local order in condensed phases of silicon Stillinger, Frank H.; Weber, Thomas A. Physical Review B, Vol. 31, Issue 8 https://doi.org/10.1103/PhysRevB.31.5262	journal	April 1985
Local momentum and heat fluxes in transient transport processes and inhomogeneous systems Chen, Youping; Diaz, Adrian Physical Review E, Vol. 94, Issue 5 https://doi.org/10.1103/PhysRevE.94.053309	journal	November 2016
The origin of the distinction between microscopic formulas for stress and Cauchy stress Chen, Youping EPL (Europhysics Letters), Vol. 116, Issue 3 https://doi.org/10.1209/0295-5075/116/34003	journal	November 2016
Physical foundation and consistent formulation of atomic-level fluxes in transport processes Chen, Youping; Diaz, Adrian Physical Review E, Vol. 98, Issue 5 https://doi.org/10.1103/PhysRevE.98.052113	journal	November 2018
Local stress and heat flux in atomistic systems involving three-body forces Chen, Youping The Journal of Chemical Physics, Vol. 124, Issue 5 https://doi.org/10.1063/1.2166387	journal	February 2006
Atomistic simulation of mechanical properties of diamond and silicon carbide by a field theory Xiong, Liming; Chen, Youping; Lee, James D. Modelling and Simulation in Materials Science and Engineering, Vol. 15, Issue 5 https://doi.org/10.1088/0965-0393/15/5/011	journal	July 2007
Coarse-grained simulations of single-crystal silicon Xiong, Liming; Chen, Youping Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 3 https://doi.org/10.1088/0965-0393/17/3/035002	journal	February 2009
Predicting trends in rate parameters for self-diffusion on FCC metal surfaces Agrawal, Paras M.; Rice, Betsy M.; Thompson, Donald L. Surface Science, Vol. 515, Issue 1 https://doi.org/10.1016/S0039-6028(02)01916-7	journal	August 2002
Extracting $E$ versus $\vec{k}$ effective band structure from supercell calculations on alloys and impurities Popescu, Voicu; Zunger, Alex Physical Review B, Vol. 85, Issue 8 https://doi.org/10.1103/PhysRevB.85.085201	journal	February 2012
Phonon wave-packet dynamics at semiconductor interfaces by molecular-dynamics simulation Schelling, P. K.; Phillpot, S. R.; Keblinski, P. Applied Physics Letters, Vol. 80, Issue 14 https://doi.org/10.1063/1.1465106	journal	April 2002
Phonon Focusing in Solids Taylor, B.; Maris, H. J.; Elbaum, C. Physical Review Letters, Vol. 23, Issue 8 https://doi.org/10.1103/PhysRevLett.23.416	journal	August 1969
Focusing of Phonons in Crystalline Solids due to Elastic Anisotropy Taylor, B.; Maris, H. J.; Elbaum, C. Physical Review B, Vol. 3, Issue 4 https://doi.org/10.1103/PhysRevB.3.1462	journal	February 1971
Enhancement of Heat Pulses in Crystals due to Elastic Anisotropy Maris, Humphrey J. The Journal of the Acoustical Society of America, Vol. 50, Issue 3B https://doi.org/10.1121/1.1912705	journal	September 1971
Specular phonon reflection: Refocusing and symmetry doubling Wichard, R.; Dietsche, W. Physical Review B, Vol. 45, Issue 17 https://doi.org/10.1103/PhysRevB.45.9705	journal	May 1992
Internal diffraction of ultrasound in crystals: Phonon focusing at long wavelengths Hauser, Matt R.; Weaver, R. L.; Wolfe, J. P. Physical Review Letters, Vol. 68, Issue 17 https://doi.org/10.1103/PhysRevLett.68.2604	journal	April 1992
Phonon focusing and mode-conversion effects in silicon at ultrasonic frequencies Every, A. G.; Sachse, Wolfgang; Kim, K. Y. Physical Review Letters, Vol. 65, Issue 12 https://doi.org/10.1103/PhysRevLett.65.1446	journal	September 1990
Phonon-focusing effect with laser-generated ultrasonic surface waves Kolomenskii, Al. A.; Maznev, A. A. Physical Review B, Vol. 48, Issue 19 https://doi.org/10.1103/PhysRevB.48.14502	journal	November 1993
Measurement of a phonon hot spot in photoexcited Si Shields, J. A.; Wolfe, J. P. Zeitschrift f�r Physik B Condensed Matter, Vol. 75, Issue 1 https://doi.org/10.1007/BF01313562	journal	March 1989
Passing waves from atomistic to continuum Chen, Xiang; Diaz, Adrian; Xiong, Liming Journal of Computational Physics, Vol. 354 https://doi.org/10.1016/j.jcp.2017.10.038	journal	February 2018

Cited By (1)

Concurrent atomistic-continuum modeling of crystalline materials Chen, Youping; Shabanov, Sergei; McDowell, David L. Journal of Applied Physics, Vol. 126, Issue 10 https://doi.org/10.1063/1.5099653	journal	September 2019

Similar Records

Prediction of Thermal Transport Properties of Materials with Microstructural Complexity

Technical Report · Tue Oct 10 00:00:00 EDT 2017 · OSTI ID:1610863

Chen, Youping

Concurrent atomistic-continuum modeling of crystalline materials

Journal Article · Mon Sep 09 00:00:00 EDT 2019 · Journal of Applied Physics · OSTI ID:1610863

Chen, Youping; Shabanov, Sergei; McDowell, David L.

Resonant interaction between phonons and PbTe/PbSe (001) misfit dislocation networks

Journal Article · Sun Jul 03 00:00:00 EDT 2022 · Acta Materialia · OSTI ID:1610863

Li, Yang; Zheng, Zexi; Diaz, Adrian; +3 more

Related Subjects

36 MATERIALS SCIENCE
coarse-grained simulation
CAC
phonon dispersion relations
phonon-focusing
Si

Title: Phonon spectrum and phonon focusing in coarse-grained atomistic simulations

Citation Formats

References (50)

Cited By (1)

Similar Records

Related Subjects