Tunable thermal conductivity via domain structure engineering in ferroelectric thin films: A phase-field simulation

Wang, Jian -Jun; Wang, Yi; Ihlefeld, Jon F.; Hopkins, Patrick E.; Chen, Long -Qing

doi:10.1016/j.actamat.2016.03.069

Title: Tunable thermal conductivity via domain structure engineering in ferroelectric thin films: A phase-field simulation

Journal Article · Wed Apr 06 00:00:00 EDT 2016 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2016.03.069· OSTI ID:1332949

Wang, Jian -Jun ^[1]; Wang, Yi ^[1]; Ihlefeld, Jon F. ^[2]; Hopkins, Patrick E. ^[3]; Chen, Long -Qing ^[1]

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)

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 PbZr_1-xTi_xO₃ 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.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; AC02-05CH11231

OSTI ID:: 1332949

Alternate ID(s):: OSTI ID: 1357666

Report Number(s):: SAND-2016-11287J; PII: S1359645416302361

Journal Information:: Acta Materialia, Vol. 111, Issue C; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 34 works

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References (62)

Reduction in the Thermal Conductivity of Single Crystalline Silicon by Phononic Crystal Patterning Hopkins, Patrick E.; Reinke, Charles M.; Su, Mehmet F. Nano Letters, Vol. 11, Issue 1 https://doi.org/10.1021/nl102918q	journal	January 2011
Thermal conductivity of Si–Ge superlattices Lee, S. -M.; Cahill, David G.; Venkatasubramanian, Rama Applied Physics Letters, Vol. 70, Issue 22 https://doi.org/10.1063/1.118755	journal	June 1997
Thermal conductivity and ballistic-phonon transport in the cross-plane direction of superlattices Chen, G. Physical Review B, Vol. 57, Issue 23, p. 14958-14973 https://doi.org/10.1103/PhysRevB.57.14958	journal	June 1998
Coherent Phonon Heat Conduction in Superlattices Luckyanova, M. N.; Garg, J.; Esfarjani, K. Science, Vol. 338, Issue 6109 https://doi.org/10.1126/science.1225549	journal	November 2012
Crossover from incoherent to coherent phonon scattering in epitaxial oxide superlattices Ravichandran, Jayakanth; Yadav, Ajay K.; Cheaito, Ramez Nature Materials, Vol. 13, Issue 2 https://doi.org/10.1038/nmat3826	journal	December 2013
Enhanced thermoelectric performance of rough silicon nanowires Hochbaum, Allon I.; Chen, Renkun; Delgado, Raul Diaz Nature, Vol. 451, Issue 7175, p. 163-167 https://doi.org/10.1038/nature06381	journal	January 2008
Silicon nanowires as efficient thermoelectric materials Boukai, Akram I.; Bunimovich, Yuri; Tahir-Kheli, Jamil Nature, Vol. 451, Issue 7175, p. 168-171 https://doi.org/10.1038/nature06458	journal	January 2008
Quantum Dot Superlattice Thermoelectric Materials and Devices Harman, T. C. Science, Vol. 297, Issue 5590 https://doi.org/10.1126/science.1072886	journal	September 2002
Controlling thermal conductance through quantum dot roughening at interfaces Hopkins, Patrick E.; Duda, John C.; Petz, Christopher W. Physical Review B, Vol. 84, Issue 3 https://doi.org/10.1103/PhysRevB.84.035438	journal	July 2011
Effect of nanodot areal density and period on thermal conductivity in SiGe∕Si nanodot superlattices Lee, Minjoo Larry; Venkatasubramanian, Rama Applied Physics Letters, Vol. 92, Issue 5 https://doi.org/10.1063/1.2842388	journal	February 2008
Precise control of thermal conductivity at the nanoscale through individual phonon-scattering barriers Pernot, G.; Stoffel, M.; Savic, I. Nature Materials, Vol. 9, Issue 6 https://doi.org/10.1038/nmat2752	journal	May 2010
Effective thermal conductivity of particulate composites with interfacial thermal resistance Nan, Ce-Wen; Birringer, R.; Clarke, David R. Journal of Applied Physics, Vol. 81, Issue 10 https://doi.org/10.1063/1.365209	journal	May 1997
Interface effect on thermal conductivity of carbon nanotube composites Nan, Ce-Wen; Liu, Gang; Lin, Yuanhua Applied Physics Letters, Vol. 85, Issue 16 https://doi.org/10.1063/1.1808874	journal	October 2004
High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys Poudel, B.; Hao, Q.; Ma, Y. Science, Vol. 320, Issue 5876, p. 634-638 https://doi.org/10.1126/science.1156446	journal	May 2008
Enhanced thermoelectric figure of merit in nanostructured n-type silicon germanium bulk alloy Wang, X. W.; Lee, H.; Lan, Y. C. Applied Physics Letters, Vol. 93, Issue 19 https://doi.org/10.1063/1.3027060	journal	November 2008
Enhanced Thermoelectric Figure-of-Merit in Nanostructured p-type Silicon Germanium Bulk Alloys Joshi, Giri; Lee, Hohyun; Lan, Yucheng Nano Letters, Vol. 8, Issue 12 https://doi.org/10.1021/nl8026795	journal	December 2008
Phonon transport in barium titanate Mante, A. J. H.; Volger, J. Physica, Vol. 52, Issue 4 https://doi.org/10.1016/0031-8914(71)90164-9	journal	April 1971
Phonon scattering from ferroelectric domain walls: Phonon imaging in KDP Weilert, M. A.; Msall, M. E.; Anderson, A. C. Physical Review Letters, Vol. 71, Issue 5 https://doi.org/10.1103/PhysRevLett.71.735	journal	August 1993
Effects of coherent ferroelastic domain walls on the thermal conductivity and Kapitza conductance in bismuth ferrite Hopkins, Patrick E.; Adamo, Carolina; Ye, Linghan Applied Physics Letters, Vol. 102, Issue 12 https://doi.org/10.1063/1.4798497	journal	March 2013
Room-Temperature Voltage Tunable Phonon Thermal Conductivity via Reconfigurable Interfaces in Ferroelectric Thin Films Ihlefeld, Jon F.; Foley, Brian M.; Scrymgeour, David A. Nano Letters, Vol. 15, Issue 3, p. 1791-1795 https://doi.org/10.1021/nl504505t	journal	February 2015
Elastic energy release due to domain formation in the strained epitaxy of ferroelectric and ferroelastic films Pompe, W.; Gong, X.; Suo, Z. Journal of Applied Physics, Vol. 74, Issue 10 https://doi.org/10.1063/1.355215	journal	November 1993
Thermal conductivity of perovskite ferroelectrics Tachibana, Makoto; Kolodiazhnyi, Taras; Takayama-Muromachi, Eiji Applied Physics Letters, Vol. 93, Issue 9 https://doi.org/10.1063/1.2978072	journal	September 2008
Thermal conductivity of nano-grained SrTiO3 thin films Foley, Brian M.; Brown-Shaklee, Harlan J.; Duda, John C. Applied Physics Letters, Vol. 101, Issue 23 https://doi.org/10.1063/1.4769448	journal	December 2012
Influence of the Grain Boundaries on the Heat Transfer in Laser Ceramics Bisson, Jean-Francois; Yagi, Hideki; Yanagitani, Takakimi Optical Review, Vol. 14, Issue 1 https://doi.org/10.1007/s10043-007-0001-9	journal	January 2007
Spectral phonon scattering effects on the thermal conductivity of nano-grained barium titanate Donovan, Brian F.; Foley, Brian M.; Ihlefeld, Jon F. Applied Physics Letters, Vol. 105, Issue 8 https://doi.org/10.1063/1.4893920	journal	August 2014
Phase-field model of domain structures in ferroelectric thin films Li, Y. L.; Hu, S. Y.; Liu, Z. K. Applied Physics Letters, Vol. 78, Issue 24 https://doi.org/10.1063/1.1377855	journal	June 2001
Effect of substrate constraint on the stability and evolution of ferroelectric domain structures in thin films Li, Y. L.; Hu, S. Y.; Liu, Z. K. Acta Materialia, Vol. 50, Issue 2 https://doi.org/10.1016/S1359-6454(01)00360-3	journal	January 2002
Effect of external mechanical constraints on the phase diagram of epitaxial PbZr1−xTixO3 thin films—thermodynamic calculations and phase-field simulations Li, Y. L.; Choudhury, S.; Liu, Z. K. Applied Physics Letters, Vol. 83, Issue 8 https://doi.org/10.1063/1.1600824	journal	August 2003
A phase-field model for evolving microstructures with strong elastic inhomogeneity Hu, S. Y.; Chen, L. Q. Acta Materialia, Vol. 49, Issue 11 https://doi.org/10.1016/S1359-6454(01)00118-5	journal	June 2001
Phase transitions and domain structures of ferroelectric nanoparticles: Phase field model incorporating strong elastic and dielectric inhomogeneity Wang, J. J.; Ma, X. Q.; Li, Q. Acta Materialia, Vol. 61, Issue 20 https://doi.org/10.1016/j.actamat.2013.08.055	journal	December 2013
Static magnetic solution in magnetic composites with arbitrary susceptibility inhomogeneity and anisotropy Wang, J. J.; Song, Y.; Ma, X. Q. Journal of Applied Physics, Vol. 117, Issue 4 https://doi.org/10.1063/1.4906567	journal	January 2015
Domain formation in epitaxial Pb(Zr, Ti)O3 thin films Lee, K. S.; Choi, J. H.; Lee, J. Y. Journal of Applied Physics, Vol. 90, Issue 8 https://doi.org/10.1063/1.1404424	journal	October 2001
Domain configurations due to multiple misfit relaxation mechanisms in epitaxial ferroelectric thin films. II. Experimental verification and implications Speck, J. S.; Seifert, A.; Pompe, W. Journal of Applied Physics, Vol. 76, Issue 1 https://doi.org/10.1063/1.357098	journal	July 1994
Strain Tuning of Ferroelectric Thin Films Schlom, Darrell G.; Chen, Long-Qing; Eom, Chang-Beom Annual Review of Materials Research, Vol. 37, Issue 1 https://doi.org/10.1146/annurev.matsci.37.061206.113016	journal	August 2007
Ferroelectricity in Ultrathin Perovskite Films Fong, Dillon D.; Stephenson, G. Brian; Streiffer, Stephen K. Science, Vol. 304, Issue 5677, p. 1650-1653 https://doi.org/10.1126/science.1098252	journal	June 2004
Ferroelectricity in thin perovskite films Tybell, T.; Ahn, C. H.; Triscone, J.-M. Applied Physics Letters, Vol. 75, Issue 6, p. 856-858 https://doi.org/10.1063/1.124536	journal	August 1999
Scaling of structure and electrical properties in ultrathin epitaxial ferroelectric heterostructures Nagarajan, V.; Junquera, J.; He, J. Q. Journal of Applied Physics, Vol. 100, Issue 5 https://doi.org/10.1063/1.2337363	journal	September 2006
Phase-field simulations of thickness-dependent domain stability in PbTiO3 thin films Sheng, G.; Hu, J. M.; Zhang, J. X. Acta Materialia, Vol. 60, Issue 8 https://doi.org/10.1016/j.actamat.2012.03.003	journal	May 2012
Orientation-dependent structural phase diagrams and dielectric properties of ${PbZr}_{1 - x} {Ti}_{x} O_{3}$ polydomain thin films Xu, Ruijuan; Zhang, Jialan; Chen, Zuhuang Physical Review B, Vol. 91, Issue 14 https://doi.org/10.1103/PhysRevB.91.144106	journal	April 2015
Stationary domain wall contribution to enhanced ferroelectric susceptibility Xu, Ruijuan; Karthik, J.; Damodaran, Anoop R. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4120	journal	January 2014
Ferroelectric polarization reversal via successive ferroelastic transitions Xu, Ruijuan; Liu, Shi; Grinberg, Ilya Nature Materials, Vol. 14, Issue 1 https://doi.org/10.1038/nmat4119	journal	October 2014
Polarization relaxation kinetics and 180° domain wall dynamics in ferroelectric thin films Ganpule, C. S.; Roytburd, A. L.; Nagarajan, V. Physical Review B, Vol. 65, Issue 1 https://doi.org/10.1103/PhysRevB.65.014101	journal	November 2001
Polarization reversal due to charge injection in ferroelectric films Bühlmann, S.; Colla, E.; Muralt, P. Physical Review B, Vol. 72, Issue 21 https://doi.org/10.1103/PhysRevB.72.214120	journal	December 2005
Atomic-scale mechanisms of ferroelastic domain-wall-mediated ferroelectric switching Gao, Peng; Britson, Jason; Jokisaari, Jacob R. Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3791	journal	November 2013
Ferroelastic domain switching dynamics under electrical and mechanical excitations Gao, Peng; Britson, Jason; Nelson, Christopher T. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4801	journal	May 2014
Spatial resolution, information limit, and contrast transfer in piezoresponse force microscopy Kalinin, S. V.; Jesse, S.; Rodriguez, B. J. Nanotechnology, Vol. 17, Issue 14 https://doi.org/10.1088/0957-4484/17/14/010	journal	June 2006
Local 90° switching in Pb(Zr0.2Ti0.8)O3 thin film: Phase-field modeling Hong, Zijian; Britson, Jason; Hu, Jia-Mian Acta Materialia, Vol. 73 https://doi.org/10.1016/j.actamat.2014.03.071	journal	July 2014
Ferroelectric domain morphologies of (001) PbZr1−xTixO3 epitaxial thin films Li, Y. L.; Hu, S. Y.; Chen, L. Q. Journal of Applied Physics, Vol. 97, Issue 3 https://doi.org/10.1063/1.1849820	journal	February 2005
Temperature-strain phase diagram for BaTiO3 thin films Li, Y. L.; Chen, L. Q. Applied Physics Letters, Vol. 88, Issue 7 https://doi.org/10.1063/1.2172744	journal	February 2006
Computer simulation of ferroelectric domain structures in epitaxial BiFeO3 thin films Zhang, J. X.; Li, Y. L.; Choudhury, S. Journal of Applied Physics, Vol. 103, Issue 9 https://doi.org/10.1063/1.2927385	journal	May 2008
Effect of strain on voltage-controlled magnetism in BiFeO3-based heterostructures Wang, J. J.; Hu, J. M.; Yang, T. N. Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep04553	journal	April 2014
Magnetization Reversal by Out-of-plane Voltage in BiFeO3-based Multiferroic Heterostructures Wang, J. J.; Hu, J. M.; Peng, Ren-Ci Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep10459	journal	May 2015
Electrical conductivity in inhomogeneous media Landauer, Rolf AIP Conference Proceedings Vol. 40 https://doi.org/10.1063/1.31150	conference	January 1978
Domain Engineering for Enhanced Ferroelectric Properties of Epitaxial (001) BiFeO Thin Films Jang, Ho Won; Ortiz, Daniel; Baek, Seung-Hyub Advanced Materials, Vol. 21, Issue 7 https://doi.org/10.1002/adma.200800823	journal	February 2009
Domain Control in Multiferroic BiFeO₃ through Substrate Vicinality Chu, Y.-H.; Cruz, M. P.; Yang, C.-H. Advanced Materials, Vol. 19, Issue 18, p. 2662-2666 https://doi.org/10.1002/adma.200602972	journal	September 2007
Phase-field simulation of domain structures in epitaxial BiFeO ₃ films on vicinal substrates Winchester, B.; Wu, P.; Chen, L. Q. Applied Physics Letters, Vol. 99, Issue 5 https://doi.org/10.1063/1.3605674	journal	August 2011
A comparison of HREM and weak beam transmission electron microscopy for the quantitative measurement of the thickness of ferroelectric domain walls Foeth, M.; Sfera, A.; Stadelmann, P. Journal of Electron Microscopy, Vol. 48, Issue 6 https://doi.org/10.1093/oxfordjournals.jmicro.a023740	journal	January 1999
Electron holographic study of ferroelectric domain walls Zhang, X.; Hashimoto, T.; Joy, D. C. Applied Physics Letters, Vol. 60, Issue 6 https://doi.org/10.1063/1.106519	journal	February 1992
Experimental Investigation of Size Effects on the Thermal Conductivity of Silicon-Germanium Alloy Thin Films Cheaito, Ramez; Duda, John C.; Beechem, Thomas E. Physical Review Letters, Vol. 109, Issue 19 https://doi.org/10.1103/PhysRevLett.109.195901	journal	November 2012
From the Casimir Limit to Phononic Crystals: 20 Years of Phonon Transport Studies Using Silicon-on-Insulator Technology Marconnet, Amy M.; Asheghi, Mehdi; Goodson, Kenneth E. Journal of Heat Transfer, Vol. 135, Issue 6 https://doi.org/10.1115/1.4023577	journal	May 2013
Scanning force microscopy of domain structure in ferroelectric thin films: imaging and control Gruverman, A.; Auciello, O.; Ramesh, R. Nanotechnology, Vol. 8, Issue 3A https://doi.org/10.1088/0957-4484/8/3A/008	journal	September 1997
Local polarization dynamics in ferroelectric materials Kalinin, Sergei V.; Morozovska, Anna N.; Chen, Long Qing Reports on Progress in Physics, Vol. 73, Issue 5, Article No. 056502 https://doi.org/10.1088/0034-4885/73/5/056502	journal	April 2010

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