Effects of Aperiodicity and Roughness on Coherent Heat Conduction in Superlattices
Abstract
Coherent phonon heat conduction has recently been confirmed experimentally in superlattice structures. Such traveling coherent phonon waves in superlattices lead to a linear increase in thermal conductivity as the number of periods increases. For applications such as thermal insulation or thermoelectrics, minimization of the phonon coherent effect is desirable. In this paper, we use molecular dynamics simulations to study how to control coherent heat conduction in superlattices (SLs). It is found that either aperiodic SLs or SLs with rough interfaces can significantly disrupt coherent heat conduction when the interface densities are high. For sample thickness less than 125 nm, aperiodic SLs with perfect interfaces are found to have the lowest thermal conductivity. We use the atomic Green’s function method to examine the phonon dynamics. The impact of either aperiodicity or interface roughness is attributed to reduced transmittance. Such impact diminishes as the interface density reduces.
- Authors:
-
- Massachusetts Inst. of Technology, Cambridge, MA (United States). Dept. of Mechanical Engineering
- Virginia Tech, Blacksburg, VA (United States). Dept. of Mechanical Engineering
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1370984
- Grant/Contract Number:
- SC0001299; FG02-09ER46577
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nanoscale and Microscale Thermophysical Engineering
- Additional Journal Information:
- Journal Volume: 19; Journal Issue: 4; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; Journal ID: ISSN 1556-7265
- Publisher:
- Taylor & Francis
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; solar (photovoltaic); solar (thermal); solid state lighting; phonons; thermal conductivity; thermoelectric; defects; mechanical behavior; charge transport; spin dynamics; materials and chemistry by design; optics; synthesis (novel materials); synthesis (self-assembly); synthesis (scalable processing); superlattice; molecular dynamics; atomic green's function
Citation Formats
Qiu, Bo, Chen, Gang, and Tian, Zhiting. Effects of Aperiodicity and Roughness on Coherent Heat Conduction in Superlattices. United States: N. p., 2015.
Web. doi:10.1080/15567265.2015.1102186.
Qiu, Bo, Chen, Gang, & Tian, Zhiting. Effects of Aperiodicity and Roughness on Coherent Heat Conduction in Superlattices. United States. https://doi.org/10.1080/15567265.2015.1102186
Qiu, Bo, Chen, Gang, and Tian, Zhiting. Tue .
"Effects of Aperiodicity and Roughness on Coherent Heat Conduction in Superlattices". United States. https://doi.org/10.1080/15567265.2015.1102186. https://www.osti.gov/servlets/purl/1370984.
@article{osti_1370984,
title = {Effects of Aperiodicity and Roughness on Coherent Heat Conduction in Superlattices},
author = {Qiu, Bo and Chen, Gang and Tian, Zhiting},
abstractNote = {Coherent phonon heat conduction has recently been confirmed experimentally in superlattice structures. Such traveling coherent phonon waves in superlattices lead to a linear increase in thermal conductivity as the number of periods increases. For applications such as thermal insulation or thermoelectrics, minimization of the phonon coherent effect is desirable. In this paper, we use molecular dynamics simulations to study how to control coherent heat conduction in superlattices (SLs). It is found that either aperiodic SLs or SLs with rough interfaces can significantly disrupt coherent heat conduction when the interface densities are high. For sample thickness less than 125 nm, aperiodic SLs with perfect interfaces are found to have the lowest thermal conductivity. We use the atomic Green’s function method to examine the phonon dynamics. The impact of either aperiodicity or interface roughness is attributed to reduced transmittance. Such impact diminishes as the interface density reduces.},
doi = {10.1080/15567265.2015.1102186},
journal = {Nanoscale and Microscale Thermophysical Engineering},
number = 4,
volume = 19,
place = {United States},
year = {Tue Dec 15 00:00:00 EST 2015},
month = {Tue Dec 15 00:00:00 EST 2015}
}
Web of Science
Works referenced in this record:
Is a Layered Medium One Dimensional?
journal, February 1995
- Sheng, Ping; Zhang, Zhao-Qing
- Physical Review Letters, Vol. 74, Issue 8
Thermal conductivity of symmetrically strained Si/Ge superlattices
journal, September 2000
- Borca-Tasciuc, Theodorian; Liu, Weili; Liu, Jianlin
- Superlattices and Microstructures, Vol. 28, Issue 3
Localization transition in media with anisotropic diagonal disorder
journal, December 1989
- Xue, Weige; Sheng, Ping; Chu, Qian-Jin
- Physical Review Letters, Vol. 63, Issue 26
Coherent Phonon Heat Conduction in Superlattices
journal, November 2012
- Luckyanova, M. N.; Garg, J.; Esfarjani, K.
- Science, Vol. 338, Issue 6109
Minimum thermal conductivity in superlattices: A first-principles formalism
journal, April 2013
- Garg, Jivtesh; Chen, Gang
- Physical Review B, Vol. 87, Issue 14
Molecular dynamics calculation of the thermal conductivity of superlattices
journal, June 2002
- Daly, Brian C.; Maris, Humphrey J.; Imamura, K.
- Physical Review B, Vol. 66, Issue 2
Thermal conductivity of Si–Ge superlattices
journal, June 1997
- Lee, S. -M.; Cahill, David G.; Venkatasubramanian, Rama
- Applied Physics Letters, Vol. 70, Issue 22
Nanoscale thermal transport. II. 2003–2012
journal, March 2014
- Cahill, David G.; Braun, Paul V.; Chen, Gang
- Applied Physics Reviews, Vol. 1, Issue 1
Disruption of superlattice phonons by interfacial mixing
journal, October 2013
- Huberman, Samuel C.; Larkin, Jason M.; McGaughey, Alan J. H.
- Physical Review B, Vol. 88, Issue 15
Complex thermoelectric materials
journal, February 2008
- Snyder, G. Jeffrey; Toberer, Eric S.
- Nature Materials, Vol. 7, Issue 2, p. 105-114
Heat Transfer in Thermoelectric Materials and Devices
journal, May 2013
- Tian, Zhiting; Lee, Sangyeop; Chen, Gang
- Journal of Heat Transfer, Vol. 135, Issue 6
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Minimum Thermal Conductivity of Superlattices
journal, January 2000
- Simkin, M. V.; Mahan, G. D.
- Physical Review Letters, Vol. 84, Issue 5
Effect of interfacial species mixing on phonon transport in semiconductor superlattices
journal, February 2009
- Landry, E. S.; McGaughey, A. J. H.
- Physical Review B, Vol. 79, Issue 7
Electronic band gaps and transport in aperiodic graphene superlattices of Thue-Morse sequence
journal, June 2012
- Ma, Tianxing; Liang, Chun; Wang, Li-Gang
- Applied Physics Letters, Vol. 100, Issue 25
Acoustic-phonon transmission in quasiperiodic superlattices
journal, August 1987
- Tamura, S.; Wolfe, J. P.
- Physical Review B, Vol. 36, Issue 6
Thermal interface conductance in Si/Ge superlattices by equilibrium molecular dynamics
journal, May 2012
- Chalopin, Y.; Esfarjani, K.; Henry, A.
- Physical Review B, Vol. 85, Issue 19
Cause and effect reversed in non-equilibrium molecular dynamics: an easy route to transport coefficients
journal, December 1999
- Müller-Plathe, F.; Reith, D.
- Computational and Theoretical Polymer Science, Vol. 9, Issue 3-4
Heat Conductivity of Amorphous Solids: Simulation Results on Model Structures
journal, August 1991
- Sheng, P.; Zhou, M.
- Science, Vol. 253, Issue 5019
Decomposition of coherent and incoherent phonon conduction in superlattices and random multilayers
journal, October 2014
- Wang, Yan; Huang, Haoxiang; Ruan, Xiulin
- Physical Review B, Vol. 90, Issue 16
Role of Surface-Segregation-Driven Intermixing on the Thermal Transport through Planar Superlattices
journal, September 2013
- Chen, Peixuan; Katcho, N. A.; Feser, J. P.
- Physical Review Letters, Vol. 111, Issue 11
Green's function studies of phonon transport across Si/Ge superlattices
journal, June 2014
- Tian, Zhiting; Esfarjani, Keivan; Chen, Gang
- Physical Review B, Vol. 89, Issue 23
Thermal transport across Twin Grain Boundaries in Polycrystalline Graphene from Nonequilibrium Molecular Dynamics Simulations
journal, September 2011
- Bagri, Akbar; Kim, Sang-Pil; Ruoff, Rodney S.
- Nano Letters, Vol. 11, Issue 9
Acoustic and electronic properties of one-dimensional quasicrystals
journal, August 1986
- Nori, Franco; Rodriguez, J. P.
- Physical Review B, Vol. 34, Issue 4
Crossover from incoherent to coherent phonon scattering in epitaxial oxide superlattices
journal, December 2013
- Ravichandran, Jayakanth; Yadav, Ajay K.; Cheaito, Ramez
- Nature Materials, Vol. 13, Issue 2
Origins of thermal conductivity changes in strained crystals
journal, December 2014
- Parrish, Kevin D.; Jain, Ankit; Larkin, Jason M.
- Physical Review B, Vol. 90, Issue 23
Enhancing phonon transmission across a Si/Ge interface by atomic roughness: First-principles study with the Green's function method
journal, December 2012
- Tian, Zhiting; Esfarjani, Keivan; Chen, Gang
- Physical Review B, Vol. 86, Issue 23
Structural and electronic properties of nonperiodic superlattices
journal, January 1988
- Merlin, R.
- IEEE Journal of Quantum Electronics, Vol. 24, Issue 8
Optimization of the random multilayer structure to break the random-alloy limit of thermal conductivity
journal, February 2015
- Wang, Yan; Gu, Chongjie; Ruan, Xiulin
- Applied Physics Letters, Vol. 106, Issue 7
Acoustic interference in random superlattices
journal, April 1990
- Tamura, Shin-ichiro; Nori, Franco
- Physical Review B, Vol. 41, Issue 11
Phonon transport in strong-scattering media
journal, January 1994
- Sheng, Ping; Zhou, Minyao; Zhang, Zhao-Qing
- Physical Review Letters, Vol. 72, Issue 2
Nanoscale thermal transport
journal, January 2003
- Cahill, David G.; Ford, Wayne K.; Goodson, Kenneth E.
- Journal of Applied Physics, Vol. 93, Issue 2, p. 793-818
Microscale Heat Conduction in Dielectric Thin Films
journal, February 1993
- Majumdar, A.
- Journal of Heat Transfer, Vol. 115, Issue 1
Complex thermoelectric materials
book, October 2010
- Snyder, G. Jeffrey; Toberer, Eric S.
- Materials for Sustainable Energy
Lattice thermal transport in two-dimensional alloys and fractal heterostructures
journal, January 2021
- Krishnamoorthy, Aravind; Baradwaj, Nitish; Nakano, Aiichiro
- Scientific Reports, Vol. 11, Issue 1
Origins of thermal conductivity changes in strained crystals
text, January 2018
- Parrish, Kevin D.; Jain, Ankit; Larkin, Jason M.
- Figshare
Electronic band gaps and transport in aperiodic graphene superlattices of Thue-Morse sequence
text, January 2012
- Ma, Tianxing; Liang, Chun; Wang, Li-Gang
- arXiv
Works referencing / citing this record:
Emerging Theory, Materials, and Screening Methods: New Opportunities for Promoting Thermoelectric Performance
journal, February 2019
- Ouyang, Yulou; Zhang, Zhongwei; Li, Dengfeng
- Annalen der Physik, Vol. 531, Issue 4
Creating Zipper-Like van der Waals Gap Discontinuity in Low-Temperature-Processed Nanostructured PbBi 2 n Te 1+3 n : Enhanced Phonon Scattering and Improved Thermoelectric Performance
journal, July 2018
- Xu, Biao; Feng, Tianli; Li, Zhe
- Angewandte Chemie International Edition, Vol. 57, Issue 34
First-principles Modeling of Thermal Transport in Materials: Achievements, Opportunities, and Challenges
journal, December 2019
- Ma, Tengfei; Chakraborty, Pranay; Guo, Xixi
- International Journal of Thermophysics, Vol. 41, Issue 1
Thermal conductivity in self-assembled CoFe 2 O 4 /BiFeO 3 vertical nanocomposite films
journal, November 2018
- Zhang, Chen; Huberman, Samuel C.; Ning, Shuai
- Applied Physics Letters, Vol. 113, Issue 22
Reduced thermal conductivity of nanotwinned random layer structures: a promising nanostructuring towards efficient Si and Si/Ge thermoelectric materials
journal, April 2018
- Samaraweera, Nalaka; Chan, Kin L.; Mithraratne, Kumar
- Journal of Physics D: Applied Physics, Vol. 51, Issue 20
Designing Nanostructures for Phonon Transport via Bayesian Optimization
journal, May 2017
- Ju, Shenghong; Shiga, Takuma; Feng, Lei
- Physical Review X, Vol. 7, Issue 2
Heat conduction tuning by wave nature of phonons
journal, August 2017
- Maire, Jeremie; Anufriev, Roman; Yanagisawa, Ryoto
- Science Advances, Vol. 3, Issue 8
Subamorphous Thermal Conductivity of Crystalline Half-Heusler Superlattices
text, January 2018
- Chavez-Angel, E.; Reuter, N.; Komar, P.
- Taylor & Francis
Subamorphous Thermal Conductivity of Crystalline Half-Heusler Superlattices
text, January 2018
- Chavez-Angel, E.; Reuter, N.; Komar, P.
- Taylor & Francis