Q-POP-Thermo: A general-purpose thermodynamics solver for ferroelectric materials

Zorn, Jacob A.; Wang, Bo; Chen, Long-Qing

doi:10.1016/j.cpc.2022.108302

Q-POP-Thermo: A general-purpose thermodynamics solver for ferroelectric materials

Journal Article · Wed Jun 01 00:00:00 EDT 2022 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2022.108302· OSTI ID:1977049

Zorn, Jacob A. ^[1]; Wang, Bo ^[2]; Chen, Long-Qing ^[2]

Pennsylvania State University, University Park, PA (United States); OSTI
Pennsylvania State University, University Park, PA (United States)

We report that Q-POP-Thermo is a program designed to compute thermodynamic monodomain equilibrium states and their properties for ferroelectric single crystals and thin films based on the Landau-Ginzburg-Devonshire (LGD) Theory. Utilizing symbolic manipulation with the SymPy Library, the governing equations along with appropriate boundary conditions are solved for speedy minimization of the free energy of a crystal. Utilizing the popular Differential Evolution algorithm, with appropriate hybridization, multiple phase diagrams, such as the pressure-temperature phase diagram for bulk single crystals and the common strain-temperature phase diagram for monodomain thin-film systems can be readily generated. Furthermore, a variety of material properties of stable ferroelectric phases, including dielectric, piezoelectric, and electrocaloric properties, can simultaneously be calculated. Validation studies are presented for both thin-film and single crystal systems to test the effectiveness and capability of the open-source program.

View Accepted Manuscript (DOE)

Research Organization:: Pennsylvania State University, University Park, PA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC)

Grant/Contract Number:: SC0020145

OSTI ID:: 1977049

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: C Vol. 275; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (40)

Giant Electrocaloric Strength in Single-Crystal BaTiO ₃ Moya, Xavier; Stern-Taulats, Enric; Crossley, Sam Advanced Materials, Vol. 25, Issue 9 https://doi.org/10.1002/adma.201203823	journal	January 2013
Particle swarm optimization: An overview Poli, Riccardo; Kennedy, James; Blackwell, Tim Swarm Intelligence, Vol. 1, Issue 1 https://doi.org/10.1007/s11721-007-0002-0	journal	August 2007
Theory of strain phase separation and strain spinodal: Applications to ferroelastic and ferroelectric systems Xue, Fei; Ji, Yanzhou; Chen, Long-Qing Acta Materialia, Vol. 133 https://doi.org/10.1016/j.actamat.2017.05.028	journal	July 2017
Thermodynamic and phase-field studies of phase transitions, domain structures, and switching for Ba(Zr Ti1−)O3 solid solutions Huang, Yu Hui; Wang, Jian-Jun; Yang, Tian Nan Acta Materialia, Vol. 186 https://doi.org/10.1016/j.actamat.2020.01.019	journal	March 2020
A phenomenological potential and ferroelectric properties of BaTiO 3 –CaTiO 3 solid solution Cao, G. P.; Huang, H. B.; Liang, D. S. Ceramics International, Vol. 43, Issue 9 https://doi.org/10.1016/j.ceramint.2017.02.058	journal	June 2017
Microstructure and dielectric response of (1 1 1)-oriented tetragonal BaTiO₃ thick films prepared by laser chemical vapor deposition Guo, Dongyun; Ito, Akihiko; Tu, Rong Journal of Asian Ceramic Societies, Vol. 1, Issue 2 https://doi.org/10.1016/j.jascer.2013.05.007	journal	June 2013
Dielectric and piezoelectric properties of highly (100)-oriented BaTiO3 thin film grown on a Pt/TiOx/SiO2/Si substrate using LaNiO3 as a buffer layer Guo, Yiping; Suzuki, Kazuyuki; Nishizawa, Kaori Journal of Crystal Growth, Vol. 284, Issue 1-2 https://doi.org/10.1016/j.jcrysgro.2005.07.017	journal	October 2005
Recent advances in differential evolution – An updated survey Das, Swagatam; Mullick, Sankha Subhra; Suganthan, P. N. Swarm and Evolutionary Computation, Vol. 27 https://doi.org/10.1016/j.swevo.2016.01.004	journal	April 2016
Ant colony optimization theory: A survey Dorigo, Marco; Blum, Christian Theoretical Computer Science, Vol. 344, Issue 2-3 https://doi.org/10.1016/j.tcs.2005.05.020	journal	November 2005
Piezoelectric BaTiO ₃ Thin Film Nanogenerator on Plastic Substrates Park, Kwi-Il; Xu, Sheng; Liu, Ying Nano Letters, Vol. 10, Issue 12 https://doi.org/10.1021/nl102959k	journal	December 2010
Differential Evolution – A Simple and Efficient Heuristic for global Optimization over Continuous Spaces Storn, Rainer; Price, Kenneth Journal of Global Optimization, Vol. 11, Issue 4, p. 341-359 https://doi.org/10.1023/A:1008202821328	journal	January 1997
Lanthanum-substituted bismuth titanate for use in non-volatile memories Park, B. H.; Kang, B. S.; Bu, S. D. Nature, Vol. 401, Issue 6754 https://doi.org/10.1038/44352	journal	October 1999
Piezoelectric anisotropy–phase transition relations in perovskite single crystals Budimir, Marko; Damjanovic, Dragan; Setter, Nava Journal of Applied Physics, Vol. 94, Issue 10 https://doi.org/10.1063/1.1625080	journal	November 2003
Thermodynamic theory of PbTiO ₃ Haun, M. J.; Furman, E.; Jang, S. J. Journal of Applied Physics, Vol. 62, Issue 8 https://doi.org/10.1063/1.339293	journal	October 1987
A thermodynamic potential and the temperature-composition phase diagram for single-crystalline K _1- _x Na _x NbO ₃ (0 ≤ x ≤ 0.5) Pohlmann, Hannah; Wang, Jian-Jun; Wang, Bo Applied Physics Letters, Vol. 110, Issue 10 https://doi.org/10.1063/1.4978360	journal	March 2017
Direct and indirect determination of electrocaloric effect in Na_0.5Bi_0.5TiO₃ Birks, E.; Dunce, M.; Peräntie, J. Journal of Applied Physics, Vol. 121, Issue 22 https://doi.org/10.1063/1.4985067	journal	June 2017
Higher-order Landau phenomenological models for perovskite crystals based on the theory of singularities: a new phenomenology of BaTiO₃ Kim, Ilhwan; Jang, Kumok; Kim, Ilhun Phase Transitions, Vol. 91, Issue 3 https://doi.org/10.1080/01411594.2017.1350960	journal	January 2018
Elastic domains and polydomain phases in solids Roytburd, A. L. Phase Transitions, Vol. 45, Issue 1 https://doi.org/10.1080/01411599308203516	journal	November 1993
Ferroelectric, dielectric and piezoelectric properties of ferroelectric thin films and ceramics Damjanovic, Dragan Reports on Progress in Physics, Vol. 61, Issue 9 https://doi.org/10.1088/0034-4885/61/9/002	journal	September 1998
Polydomain structures in ferroelectric and ferroelastic epitaxial films Roytburd, Alexander L.; Ouyang, Jun; Artemev, Andrei Journal of Physics: Condensed Matter, Vol. 29, Issue 16 https://doi.org/10.1088/1361-648X/29/16/163001	journal	March 2017
Effect of elastic boundary conditions on morphotropic Pb(Zr,Ti)O3piezoelectrics Amin, A.; Newnham, R. E.; Cross, L. E. Physical Review B, Vol. 34, Issue 3 https://doi.org/10.1103/PhysRevB.34.1595	journal	August 1986
Effect of external stress on ferroelectricity in epitaxial thin films Emelyanov, A. Yu.; Pertsev, N. A.; Kholkin, A. L. Physical Review B, Vol. 66, Issue 21 https://doi.org/10.1103/PhysRevB.66.214108	journal	December 2002
Orientation-dependent properties of epitaxially strained perovskite oxide thin films: Insights from first-principles calculations Angsten, Thomas; Martin, Lane W.; Asta, Mark Physical Review B, Vol. 95, Issue 17 https://doi.org/10.1103/PhysRevB.95.174110	journal	May 2017
Periodicity-Doubling Cascades: Direct Observation in Ferroelastic Materials Everhardt, Arnoud S.; Damerio, Silvia; Zorn, Jacob A. Physical Review Letters, Vol. 123, Issue 8 https://doi.org/10.1103/PhysRevLett.123.087603	journal	August 2019
Phase Diagram of BaTi O 3 Ishidate, T.; Abe, S.; Takahashi, H. Physical Review Letters, Vol. 78, Issue 12 https://doi.org/10.1103/PhysRevLett.78.2397	journal	March 1997
Effect of Mechanical Boundary Conditions on Phase Diagrams of Epitaxial Ferroelectric Thin Films Pertsev, N. A.; Zembilgotov, A. G.; Tagantsev, A. K. Physical Review Letters, Vol. 80, Issue 9 https://doi.org/10.1103/PhysRevLett.80.1988	journal	March 1998
Differential Evolution Algorithm With Tracking Mechanism and Backtracking Mechanism Cui, Laizhong; Huang, Qiuling; Li, Genghui IEEE Access, Vol. 6 https://doi.org/10.1109/ACCESS.2018.2864324	journal	January 2018
The Changing Automotive Environment: High-Temperature Electronics Johnson, R. W.; Evans, J. L.; Jacobsen, P. IEEE Transactions on Electronics Packaging Manufacturing, Vol. 27, Issue 3 https://doi.org/10.1109/TEPM.2004.843109	journal	July 2004
Enhancing Differential Evolution Utilizing Proximity-Based Mutation Operators Epitropakis, Michael G.; Tasoulis, Dimitris K.; Pavlidis, Nicos G. IEEE Transactions on Evolutionary Computation, Vol. 15, Issue 1 https://doi.org/10.1109/TEVC.2010.2083670	journal	February 2011
Direct and indirect measurement of large electrocaloric effect in barium strontium titanate ceramics Dai, Guangzhou; Wang, Shibin; Huang, Guanhua International Journal of Applied Ceramic Technology, Vol. 17, Issue 3 https://doi.org/10.1111/ijac.13384	journal	September 2019
Thermodynamic Theory of Single-Crystal Lead Titanate with Consideration of Elastic Boundary Conditions Rossett, George A.; Udayakumar, K. R.; Haun, Michael J. Journal of the American Ceramic Society, Vol. 73, Issue 11 https://doi.org/10.1111/j.1151-2916.1990.tb06457.x	journal	November 1990
Synthesis of Highly Oriented Lead Zirconate-Lead Titanate Film Using Metallo-organics Hirano, Shin-ichi; Yogo, Toshinobu; Kikuta, Koichi Journal of the American Ceramic Society, Vol. 75, Issue 10 https://doi.org/10.1111/j.1151-2916.1992.tb05505.x	journal	October 1992
Phase-Field Method of Phase Transitions/Domain Structures in Ferroelectric Thin Films: A Review Chen, Long-Qing Journal of the American Ceramic Society, Vol. 91, Issue 6 https://doi.org/10.1111/j.1551-2916.2008.02413.x	journal	June 2008
Hydrostatic Pressure Dependence of Dielectric, Elastic, and Piezoelectric Properties of Pb(Mg1/3Nb2/3)O3-0.33PbTiO3 Ceramic Gao, Junjie; Xu, Zhuo; Zhang, Chonghui Journal of the American Ceramic Society, Vol. 94, Issue 9 https://doi.org/10.1111/j.1551-2916.2011.04455.x	journal	March 2011
Electrocaloric effect and pyroelectric performance in (K,Na)NbO ₃ ‐based lead‐free ceramics Yang, Junlin; Hao, Xihong Journal of the American Ceramic Society, Vol. 102, Issue 11 https://doi.org/10.1111/jace.16598	journal	May 2019
Giant Electrocaloric Effect in Thin-Film PbZr0.95Ti0.05O3 Mischenko, A. S. Science, Vol. 311, Issue 5765 https://doi.org/10.1126/science.1123811	journal	March 2006
Applications of Modern Ferroelectrics Scott, J. F. Science, Vol. 315, Issue 5814 https://doi.org/10.1126/science.1129564	journal	February 2007
Pressure Dependence of Ferroelectric Properties in PbZrO₃-PbTiO₃ Solid State System under Hydrostatic Stress Takashi Yamamoto, Takashi Yamamoto; Yuzo Makino, Yuzo Makino Japanese Journal of Applied Physics, Vol. 35, Issue 5S https://doi.org/10.1143/JJAP.35.3214	journal	May 1996
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
SymPy: symbolic computing in Python Meurer, Aaron; Smith, Christopher P.; Paprocki, Mateusz PeerJ Computer Science, Vol. 3 https://doi.org/10.7717/peerj-cs.103	journal	January 2017

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