Tunable thermal conductivity via domain structure engineering in ferroelectric thin films: A phase-field simulation
Abstract
Effective thermal conductivity as a function of domain structure is studied by solving the heat conduction equation using a spectral iterative perturbation algorithm in materials with inhomogeneous thermal conductivity distribution. Using this proposed algorithm, the experimentally measured effective thermal conductivities of domain-engineered {001}p-BiFeO3 thin films are quantitatively reproduced. In conjunction with two other testing examples, this proposed algorithm is proven to be an efficient tool for interpreting the relationship between the effective thermal conductivity and micro-/domain-structures. By combining this algorithm with the phase-field model of ferroelectric thin films, the effective thermal conductivity for PbZr1-xTixO3 films under different composition, thickness, strain, and working conditions is predicted. It is shown that the chemical composition, misfit strain, film thickness, film orientation, and a Piezoresponse Force Microscopy tip can be used to engineer the domain structures and tune the effective thermal conductivity. Furthermore, we expect our findings will stimulate future theoretical, experimental and engineering efforts on developing devices based on the tunable effective thermal conductivity in ferroelectric nanostructures.
- Authors:
-
- The Pennsylvania State Univ., University Park, PA (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Univ. of Virginia, Charlottesville, VA (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1332949
- Alternate Identifier(s):
- OSTI ID: 1357666
- Report Number(s):
- SAND-2016-11287J
Journal ID: ISSN 1359-6454; PII: S1359645416302361
- Grant/Contract Number:
- AC04-94AL85000; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Acta Materialia
- Additional Journal Information:
- Journal Volume: 111; Journal Issue: C; Journal ID: ISSN 1359-6454
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; thermal conductivity; phase-field method; ferroelectric thin film; BiFeO3; PZT
Citation Formats
Wang, Jian -Jun, Wang, Yi, Ihlefeld, Jon F., Hopkins, Patrick E., and Chen, Long -Qing. Tunable thermal conductivity via domain structure engineering in ferroelectric thin films: A phase-field simulation. United States: N. p., 2016.
Web. doi:10.1016/j.actamat.2016.03.069.
Wang, Jian -Jun, Wang, Yi, Ihlefeld, Jon F., Hopkins, Patrick E., & Chen, Long -Qing. Tunable thermal conductivity via domain structure engineering in ferroelectric thin films: A phase-field simulation. United States. https://doi.org/10.1016/j.actamat.2016.03.069
Wang, Jian -Jun, Wang, Yi, Ihlefeld, Jon F., Hopkins, Patrick E., and Chen, Long -Qing. Wed .
"Tunable thermal conductivity via domain structure engineering in ferroelectric thin films: A phase-field simulation". United States. https://doi.org/10.1016/j.actamat.2016.03.069. https://www.osti.gov/servlets/purl/1332949.
@article{osti_1332949,
title = {Tunable thermal conductivity via domain structure engineering in ferroelectric thin films: A phase-field simulation},
author = {Wang, Jian -Jun and Wang, Yi and Ihlefeld, Jon F. and Hopkins, Patrick E. and Chen, Long -Qing},
abstractNote = {Effective thermal conductivity as a function of domain structure is studied by solving the heat conduction equation using a spectral iterative perturbation algorithm in materials with inhomogeneous thermal conductivity distribution. Using this proposed algorithm, the experimentally measured effective thermal conductivities of domain-engineered {001}p-BiFeO3 thin films are quantitatively reproduced. In conjunction with two other testing examples, this proposed algorithm is proven to be an efficient tool for interpreting the relationship between the effective thermal conductivity and micro-/domain-structures. By combining this algorithm with the phase-field model of ferroelectric thin films, the effective thermal conductivity for PbZr1-xTixO3 films under different composition, thickness, strain, and working conditions is predicted. It is shown that the chemical composition, misfit strain, film thickness, film orientation, and a Piezoresponse Force Microscopy tip can be used to engineer the domain structures and tune the effective thermal conductivity. Furthermore, we expect our findings will stimulate future theoretical, experimental and engineering efforts on developing devices based on the tunable effective thermal conductivity in ferroelectric nanostructures.},
doi = {10.1016/j.actamat.2016.03.069},
journal = {Acta Materialia},
number = C,
volume = 111,
place = {United States},
year = {Wed Apr 06 00:00:00 EDT 2016},
month = {Wed Apr 06 00:00:00 EDT 2016}
}
Web of Science
Works referenced in this record:
Reduction in the Thermal Conductivity of Single Crystalline Silicon by Phononic Crystal Patterning
journal, January 2011
- Hopkins, Patrick E.; Reinke, Charles M.; Su, Mehmet F.
- Nano Letters, Vol. 11, Issue 1
Thermal conductivity of Si–Ge superlattices
journal, June 1997
- Lee, S. -M.; Cahill, David G.; Venkatasubramanian, Rama
- Applied Physics Letters, Vol. 70, Issue 22
Thermal conductivity and ballistic-phonon transport in the cross-plane direction of superlattices
journal, June 1998
- Chen, G.
- Physical Review B, Vol. 57, Issue 23, p. 14958-14973
Coherent Phonon Heat Conduction in Superlattices
journal, November 2012
- Luckyanova, M. N.; Garg, J.; Esfarjani, K.
- Science, Vol. 338, Issue 6109
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
Enhanced thermoelectric performance of rough silicon nanowires
journal, January 2008
- Hochbaum, Allon I.; Chen, Renkun; Delgado, Raul Diaz
- Nature, Vol. 451, Issue 7175, p. 163-167
Silicon nanowires as efficient thermoelectric materials
journal, January 2008
- Boukai, Akram I.; Bunimovich, Yuri; Tahir-Kheli, Jamil
- Nature, Vol. 451, Issue 7175, p. 168-171
Quantum Dot Superlattice Thermoelectric Materials and Devices
journal, September 2002
- Harman, T. C.
- Science, Vol. 297, Issue 5590
Controlling thermal conductance through quantum dot roughening at interfaces
journal, July 2011
- Hopkins, Patrick E.; Duda, John C.; Petz, Christopher W.
- Physical Review B, Vol. 84, Issue 3
Effect of nanodot areal density and period on thermal conductivity in SiGe∕Si nanodot superlattices
journal, February 2008
- Lee, Minjoo Larry; Venkatasubramanian, Rama
- Applied Physics Letters, Vol. 92, Issue 5
Precise control of thermal conductivity at the nanoscale through individual phonon-scattering barriers
journal, May 2010
- Pernot, G.; Stoffel, M.; Savic, I.
- Nature Materials, Vol. 9, Issue 6
Effective thermal conductivity of particulate composites with interfacial thermal resistance
journal, May 1997
- Nan, Ce-Wen; Birringer, R.; Clarke, David R.
- Journal of Applied Physics, Vol. 81, Issue 10
Interface effect on thermal conductivity of carbon nanotube composites
journal, October 2004
- Nan, Ce-Wen; Liu, Gang; Lin, Yuanhua
- Applied Physics Letters, Vol. 85, Issue 16
High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys
journal, May 2008
- Poudel, B.; Hao, Q.; Ma, Y.
- Science, Vol. 320, Issue 5876, p. 634-638
Enhanced thermoelectric figure of merit in nanostructured n-type silicon germanium bulk alloy
journal, November 2008
- Wang, X. W.; Lee, H.; Lan, Y. C.
- Applied Physics Letters, Vol. 93, Issue 19
Enhanced Thermoelectric Figure-of-Merit in Nanostructured p-type Silicon Germanium Bulk Alloys
journal, December 2008
- Joshi, Giri; Lee, Hohyun; Lan, Yucheng
- Nano Letters, Vol. 8, Issue 12
Phonon transport in barium titanate
journal, April 1971
- Mante, A. J. H.; Volger, J.
- Physica, Vol. 52, Issue 4
Phonon scattering from ferroelectric domain walls: Phonon imaging in KDP
journal, August 1993
- Weilert, M. A.; Msall, M. E.; Anderson, A. C.
- Physical Review Letters, Vol. 71, Issue 5
Effects of coherent ferroelastic domain walls on the thermal conductivity and Kapitza conductance in bismuth ferrite
journal, March 2013
- Hopkins, Patrick E.; Adamo, Carolina; Ye, Linghan
- Applied Physics Letters, Vol. 102, Issue 12
Room-Temperature Voltage Tunable Phonon Thermal Conductivity via Reconfigurable Interfaces in Ferroelectric Thin Films
journal, February 2015
- Ihlefeld, Jon F.; Foley, Brian M.; Scrymgeour, David A.
- Nano Letters, Vol. 15, Issue 3, p. 1791-1795
Elastic energy release due to domain formation in the strained epitaxy of ferroelectric and ferroelastic films
journal, November 1993
- Pompe, W.; Gong, X.; Suo, Z.
- Journal of Applied Physics, Vol. 74, Issue 10
Thermal conductivity of perovskite ferroelectrics
journal, September 2008
- Tachibana, Makoto; Kolodiazhnyi, Taras; Takayama-Muromachi, Eiji
- Applied Physics Letters, Vol. 93, Issue 9
Thermal conductivity of nano-grained SrTiO3 thin films
journal, December 2012
- Foley, Brian M.; Brown-Shaklee, Harlan J.; Duda, John C.
- Applied Physics Letters, Vol. 101, Issue 23
Influence of the Grain Boundaries on the Heat Transfer in Laser Ceramics
journal, January 2007
- Bisson, Jean-Francois; Yagi, Hideki; Yanagitani, Takakimi
- Optical Review, Vol. 14, Issue 1
Spectral phonon scattering effects on the thermal conductivity of nano-grained barium titanate
journal, August 2014
- Donovan, Brian F.; Foley, Brian M.; Ihlefeld, Jon F.
- Applied Physics Letters, Vol. 105, Issue 8
Phase-field model of domain structures in ferroelectric thin films
journal, June 2001
- Li, Y. L.; Hu, S. Y.; Liu, Z. K.
- Applied Physics Letters, Vol. 78, Issue 24
Effect of substrate constraint on the stability and evolution of ferroelectric domain structures in thin films
journal, January 2002
- Li, Y. L.; Hu, S. Y.; Liu, Z. K.
- Acta Materialia, Vol. 50, Issue 2
Effect of external mechanical constraints on the phase diagram of epitaxial PbZr1−xTixO3 thin films—thermodynamic calculations and phase-field simulations
journal, August 2003
- Li, Y. L.; Choudhury, S.; Liu, Z. K.
- Applied Physics Letters, Vol. 83, Issue 8
A phase-field model for evolving microstructures with strong elastic inhomogeneity
journal, June 2001
- Hu, S. Y.; Chen, L. Q.
- Acta Materialia, Vol. 49, Issue 11
Phase transitions and domain structures of ferroelectric nanoparticles: Phase field model incorporating strong elastic and dielectric inhomogeneity
journal, December 2013
- Wang, J. J.; Ma, X. Q.; Li, Q.
- Acta Materialia, Vol. 61, Issue 20
Static magnetic solution in magnetic composites with arbitrary susceptibility inhomogeneity and anisotropy
journal, January 2015
- Wang, J. J.; Song, Y.; Ma, X. Q.
- Journal of Applied Physics, Vol. 117, Issue 4
Domain formation in epitaxial Pb(Zr, Ti)O3 thin films
journal, October 2001
- Lee, K. S.; Choi, J. H.; Lee, J. Y.
- Journal of Applied Physics, Vol. 90, Issue 8
Domain configurations due to multiple misfit relaxation mechanisms in epitaxial ferroelectric thin films. II. Experimental verification and implications
journal, July 1994
- Speck, J. S.; Seifert, A.; Pompe, W.
- Journal of Applied Physics, Vol. 76, Issue 1
Strain Tuning of Ferroelectric Thin Films
journal, August 2007
- Schlom, Darrell G.; Chen, Long-Qing; Eom, Chang-Beom
- Annual Review of Materials Research, Vol. 37, Issue 1
Ferroelectricity in Ultrathin Perovskite Films
journal, June 2004
- Fong, Dillon D.; Stephenson, G. Brian; Streiffer, Stephen K.
- Science, Vol. 304, Issue 5677, p. 1650-1653
Ferroelectricity in thin perovskite films
journal, August 1999
- Tybell, T.; Ahn, C. H.; Triscone, J.-M.
- Applied Physics Letters, Vol. 75, Issue 6, p. 856-858
Scaling of structure and electrical properties in ultrathin epitaxial ferroelectric heterostructures
journal, September 2006
- Nagarajan, V.; Junquera, J.; He, J. Q.
- Journal of Applied Physics, Vol. 100, Issue 5
Phase-field simulations of thickness-dependent domain stability in PbTiO3 thin films
journal, May 2012
- Sheng, G.; Hu, J. M.; Zhang, J. X.
- Acta Materialia, Vol. 60, Issue 8
Orientation-dependent structural phase diagrams and dielectric properties of polydomain thin films
journal, April 2015
- Xu, Ruijuan; Zhang, Jialan; Chen, Zuhuang
- Physical Review B, Vol. 91, Issue 14
Stationary domain wall contribution to enhanced ferroelectric susceptibility
journal, January 2014
- Xu, Ruijuan; Karthik, J.; Damodaran, Anoop R.
- Nature Communications, Vol. 5, Issue 1
Ferroelectric polarization reversal via successive ferroelastic transitions
journal, October 2014
- Xu, Ruijuan; Liu, Shi; Grinberg, Ilya
- Nature Materials, Vol. 14, Issue 1
Polarization relaxation kinetics and 180° domain wall dynamics in ferroelectric thin films
journal, November 2001
- Ganpule, C. S.; Roytburd, A. L.; Nagarajan, V.
- Physical Review B, Vol. 65, Issue 1
Polarization reversal due to charge injection in ferroelectric films
journal, December 2005
- Bühlmann, S.; Colla, E.; Muralt, P.
- Physical Review B, Vol. 72, Issue 21
Atomic-scale mechanisms of ferroelastic domain-wall-mediated ferroelectric switching
journal, November 2013
- Gao, Peng; Britson, Jason; Jokisaari, Jacob R.
- Nature Communications, Vol. 4, Issue 1
Ferroelastic domain switching dynamics under electrical and mechanical excitations
journal, May 2014
- Gao, Peng; Britson, Jason; Nelson, Christopher T.
- Nature Communications, Vol. 5, Issue 1
Spatial resolution, information limit, and contrast transfer in piezoresponse force microscopy
journal, June 2006
- Kalinin, S. V.; Jesse, S.; Rodriguez, B. J.
- Nanotechnology, Vol. 17, Issue 14
Local 90° switching in Pb(Zr0.2Ti0.8)O3 thin film: Phase-field modeling
journal, July 2014
- Hong, Zijian; Britson, Jason; Hu, Jia-Mian
- Acta Materialia, Vol. 73
Ferroelectric domain morphologies of (001) PbZr1−xTixO3 epitaxial thin films
journal, February 2005
- Li, Y. L.; Hu, S. Y.; Chen, L. Q.
- Journal of Applied Physics, Vol. 97, Issue 3
Temperature-strain phase diagram for BaTiO3 thin films
journal, February 2006
- Li, Y. L.; Chen, L. Q.
- Applied Physics Letters, Vol. 88, Issue 7
Computer simulation of ferroelectric domain structures in epitaxial BiFeO3 thin films
journal, May 2008
- Zhang, J. X.; Li, Y. L.; Choudhury, S.
- Journal of Applied Physics, Vol. 103, Issue 9
Effect of strain on voltage-controlled magnetism in BiFeO3-based heterostructures
journal, April 2014
- Wang, J. J.; Hu, J. M.; Yang, T. N.
- Scientific Reports, Vol. 4, Issue 1
Magnetization Reversal by Out-of-plane Voltage in BiFeO3-based Multiferroic Heterostructures
journal, May 2015
- Wang, J. J.; Hu, J. M.; Peng, Ren-Ci
- Scientific Reports, Vol. 5, Issue 1
Electrical conductivity in inhomogeneous media
conference, January 1978
- Landauer, Rolf
- AIP Conference Proceedings Vol. 40
Domain Engineering for Enhanced Ferroelectric Properties of Epitaxial (001) BiFeO Thin Films
journal, February 2009
- Jang, Ho Won; Ortiz, Daniel; Baek, Seung-Hyub
- Advanced Materials, Vol. 21, Issue 7
Domain Control in Multiferroic BiFeO3 through Substrate Vicinality
journal, September 2007
- Chu, Y.-H.; Cruz, M. P.; Yang, C.-H.
- Advanced Materials, Vol. 19, Issue 18, p. 2662-2666
Phase-field simulation of domain structures in epitaxial BiFeO 3 films on vicinal substrates
journal, August 2011
- Winchester, B.; Wu, P.; Chen, L. Q.
- Applied Physics Letters, Vol. 99, Issue 5
A comparison of HREM and weak beam transmission electron microscopy for the quantitative measurement of the thickness of ferroelectric domain walls
journal, January 1999
- Foeth, M.; Sfera, A.; Stadelmann, P.
- Journal of Electron Microscopy, Vol. 48, Issue 6
Electron holographic study of ferroelectric domain walls
journal, February 1992
- Zhang, X.; Hashimoto, T.; Joy, D. C.
- Applied Physics Letters, Vol. 60, Issue 6
Experimental Investigation of Size Effects on the Thermal Conductivity of Silicon-Germanium Alloy Thin Films
journal, November 2012
- Cheaito, Ramez; Duda, John C.; Beechem, Thomas E.
- Physical Review Letters, Vol. 109, Issue 19
From the Casimir Limit to Phononic Crystals: 20 Years of Phonon Transport Studies Using Silicon-on-Insulator Technology
journal, May 2013
- Marconnet, Amy M.; Asheghi, Mehdi; Goodson, Kenneth E.
- Journal of Heat Transfer, Vol. 135, Issue 6
Scanning force microscopy of domain structure in ferroelectric thin films: imaging and control
journal, September 1997
- Gruverman, A.; Auciello, O.; Ramesh, R.
- Nanotechnology, Vol. 8, Issue 3A
Local polarization dynamics in ferroelectric materials
journal, April 2010
- Kalinin, Sergei V.; Morozovska, Anna N.; Chen, Long Qing
- Reports on Progress in Physics, Vol. 73, Issue 5, Article No. 056502
Works referencing / citing this record:
Progress in BiFeO 3 -based heterostructures: materials, properties and applications
journal, January 2020
- Yin, Li; Mi, Wenbo
- Nanoscale, Vol. 12, Issue 2
A thermodynamic potential, energy storage performances, and electrocaloric effects of Ba 1- x Sr x TiO 3 single crystals
journal, March 2018
- Huang, Y. H.; Wang, J. J.; Yang, T. N.
- Applied Physics Letters, Vol. 112, Issue 10
Ferroelectric domain structures and temperature-misfit strain phase diagrams of K 1-x Na x NbO 3 thin films: A phase-field study
journal, August 2019
- Wang, Bo; Chen, Hao-Nan; Wang, Jian-Jun
- Applied Physics Letters, Vol. 115, Issue 9
Effect of stresses on the dielectric and piezoelectric properties of Pb(Zr 0.52 Ti 0.48 )O 3 thin films
journal, July 2019
- Coleman, K.; Walker, J.; Beechem, T.
- Journal of Applied Physics, Vol. 126, Issue 3
Kinetic control of tunable multi-state switching in ferroelectric thin films
journal, March 2019
- Xu, R.; Liu, S.; Saremi, S.
- Nature Communications, Vol. 10, Issue 1
Phase-Field Model of Electrothermal Breakdown in Flexible High-Temperature Nanocomposites under Extreme Conditions
journal, April 2018
- Shen, Zhong-Hui; Wang, Jian-Jun; Jiang, Jian-Yong
- Advanced Energy Materials, Vol. 8, Issue 20
A thermodynamic potential and the temperature-composition phase diagram for single-crystalline K 1- x Na x NbO 3 (0 ≤ x ≤ 0.5)
journal, March 2017
- Pohlmann, Hannah; Wang, Jian-Jun; Wang, Bo
- Applied Physics Letters, Vol. 110, Issue 10
High-Throughput Phase-Field Design of High-Energy-Density Polymer Nanocomposites
journal, November 2017
- Shen, Zhong-Hui; Wang, Jian-Jun; Lin, Yuanhua
- Advanced Materials, Vol. 30, Issue 2