SFB 595:  Electric Fatigue in Functional Materials

• Subject Area: Materials Science and Engineering ; Chemistry ; Geosciences ; Computer Science, Systems and Electrical Engineering
• Term: from 2003 to 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 5485550

• Final Report Year: 2015

Final Report Abstract

Electrical fatigue is the degradation of functional materials properties due to cyclic electric load. Fatigue phenomena reduce the lifetime of device components used for example in sensors, actuators, for energy storage and in microelectronics. The collaborative research center SFB 595 has investigated fatigue phenomena in ferroelectrics, organic semiconductors, battery materials and transparent electrodes under in operando conditions and designed new materials with improved cycle stability for reliable components in functional devices. For all material classes under investigation we could show how ionic and electronic charge carriers interact with each other and with microstructural elements in the bulk as well as at interfaces (grain boundaries and domain walls) and interphases (electrode / electrolyte). These processes cause reversible and irreversible variations of local structures and fields, but also local electric currents and polarizations. The characteristic cycle numbers depend on the phase and defect properties of the respective material, but also on microstructural features, composite and domain structures. The detailed understanding of fatigue and aging phenomena has eventually guided the search for new materials with improved cycle stability. In the area of ferroelectrics, lead-free ceramics based on Na0.5Bi0.5TiO3 were transferred into device applications by materials design combining synthesis, characterization and modelling. The understanding of fatigue phenomena in organic semiconductors has guided the development of new materials based on poly-3-Hexylthiophens and stimulated the re-evaluation of compounds based on polyphenylenvinyle, while “all-solidstate” batteries where realized in the research dealing with ionic conductors.

Publications

• Electrochemical and structural study of LiCoPO4-based electrodes. Journal of Solid State Electrochemistry, 8 (8) pp. 558-564
  Bramnik, Natalia N.; Bramnik, Kirill G.; Buhrmester, Thorsten; Baehtz, Carsten; Ehrenberg, Helmut; Fuess, Hartmut
  
• Iron-oxygen vacancy defect centers in PbTiO3: Newman superposition model analysis and density functional calculations. Physical Review B, 71 (13) 134109-1-134109-10
  Meštrić, Hrvoje; Eichel, Rüdiger-A.; Koss, T.; Dinse, Klaus-Peter; Laubach, Sonja; Laubach, Stefan; Schmidt, Peter C.; Schönau, Kristin A.; Knapp, Michael; Ehrenberg, Helmut
  
• Study of the effect of different synthesis routes on Li extraction–insertion from LiCoPO4. Journal of Power Sources, 145 (1) pp. 74-81
  Bramnik, Natalia N.; Bramnik, Kirill G.; Baehtz, Carsten; Ehrenberg, Helmut
  
• Aging in Ferroelectrics. Journal of the American Ceramic Society, 89 (1) pp. 224-229
  Lupascu, Doru C.; Genenko, Yuri A.; Balke, Nina
  
• Diffusion of zinc vacancies and interstitials in zinc oxide. Applied Physics Letters, 88 (20) 201918-1-201918-3
  Erhart, Paul; Albe, Karsten
  
• First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects.Physical Review B, 73 (20) pp. 205203-1
  Erhart, Paul; Albe, Karsten; Klein, Andreas
  
• First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide. Physical Review B, 73 (11) pp. 115207-1
  Erhart, Paul; Albe, Karsten
  
• Oligo-tetracenes, production and use thereof. PCT/EP2006005926
  Matthias Rehahn, Michael Roth, Heinz von Seggern, Roland Schmechel, Marcus Ahles
  
• Sintering and Electrical Properties of Lead-Free Na0.5K0.5NbO3 Piezoelectric Ceramics. Journal of the American Ceramic Society, 89 (6) pp. 2010-2015
  Zuo, Ruzhong; Rödel, Jürgen; Chen, Renzheng; Li, Longtu
  
• Surface states, surface potentials, and segregation at surfaces of tin-doped In2O3. Physical Review B, 73 (24) pp. 245312-1
  Gassenbauer, Y.; Schafranek, R.; Klein, A.; Zafeiratos, S.; Hävecker, M.; Knop-Gericke, A.; Schlögl, R.
  
• Surface versus bulk electronic/defect structures of transparent conducting oxides: I. Indium oxide and ITO. Journal of Physics D: Applied Physics, 39 (18) pp. 3959-3968
  Harvey, S. P.; Mason, T. O.; Gassenbauer, Y.; Schafranek, R.; Klein, A.
  
• Band structure of indium oxide: Indirect versus direct band gap. Physical Review B, 75 (15) pp. 153205-1
  Erhart, Paul; Klein, Andreas; Egdell, Russell; Albe, Karsten
  
• Composition dependence of the domain configuration and size in Pb(Zr[sub 1−x]Ti[sub x])O[sub 3] ceramics. Journal of Applied Physics, 101 (7) 074107-1-074107-7
  Schmitt, Ljubomira A.; Schönau, Kristin A.; Theissmann, Ralf; Fuess, Hartmut; Kungl, Hans; Hoffmann, Michael J.
  
• Domain evolution in ferroelectric materials: a continuum phase field model and finite element implementation. Computer Methods in Applied Mechanics and Engineering, 196 (41-44) pp. 4365-4374
  Schrade, David; Müller, Ralf; Xu, Bai-Xiang; Gross, Dietmar
  
• Giant strain in lead-free piezoceramics Bi0.5Na0.5TiO3–BaTiO3–K0.5Na0.5NbO3 system. Applied Physics Letters, 91 (11) pp. 112906-1
  Zhang, Shan-Tao; Kounga, Alain Brice; Aulbach, Emil; Ehrenberg, Helmut; Rödel, Jürgen
  
• Nanodomain structure of Pb[Zr_{1−x}Ti_{x}]O_{3} at its morphotropic phase boundary: Investigations from local to average structure. Physical Review B, 75 (18) 184117-1-184117-10
  Schönau, Kristin A.; Schmitt, Ljubomira A.; Knapp, Michael; Fuess, Hartmut; Eichel, Rüdiger-A.; Kungl, Hans; Hoffmann, Michael J.
  
• Nanodomains in morphotropic lead zirconate titanate ceramics: On the origin of the strong piezoelectric effect. Journal of Applied Physics, 102 (2) 024111-1-024111-6
  Theissmann, Ralf; Schmitt, Ljubomira A.; Kling, Jens; Schierholz, Roland; Schönau, Kristin A.; Fuess, Hartmut; Knapp, Michael; Kungl, Hans; Hoffmann, Michael J.
  
• Defect-Dipole Formation in Copper-Doped PbTiO3 Ferroelectrics. Physical Review Letters, 100 (9) 095504-1
  Eichel, Rüdiger-A.; Erhart, Paul; Träskelin, Petra; Albe, Karsten; Kungl, Hans; Hoffmann, Michael J.
  
• Keramischer Werkstoff, Verfahren zur Herstellung des keramischen Werkstoffs und Bauelement mit dem keramischen Werkstoff. DE/30.04.08/DEA102008021827
  A. Kounga Njiwa, S. Zhang, J. Rödel, W. Jo, T. Granzow, I. Penzinger
  
• Lead-free piezoceramics with giant strain in the system Bi0.5Na0.5TiO3–BaTiO3–K0.5Na0.5NbO3. I. Structure and room temperature properties. Journal of Applied Physics, 103 (3) 034107-1
  Zhang, Shan-Tao; Kounga, Alain Brice; Aulbach, Emil; Granzow, Torsten; Jo, Wook; Kleebe, Hans-Joachim; Rödel, Jürgen
  
• Nature of the Band Gap of In2O3 Revealed by First-Principles Calculations and X-Ray Spectroscopy. Physical Review Letters, 100 (16) 167402-1-167402-4
  Walsh, Aron; Da Silva, Juarez; Wei, Su-Huai; Körber, C.; Klein, A.; Piper, L.; DeMasi, Alex; Smith, Kevin; Panaccione, G.; Torelli, P.; Payne, D.; Bourlange, A.; Egdell, R.
  
• Reorientation of (Mn″Ti−V••O)× defect dipoles in acceptor-modified BaTiO3 single crystals: An electron paramagnetic resonance study. Applied Physics Letters, 93 (20) 202901-1-202901-3
  Zhang, Lixue; Erdem, Emre; Ren, Xiaobing; Eichel, Rüdiger-A.
  
• Synthesis and characterization of Carbon Nano Fiber/LiFePO4 composites for Li-ion batteries. Journal of Power Sources, 180 (1) pp. 553-560
  Bhuvaneswari, M. S.; Bramnik, N. N.; Ensling, D.; Ehrenberg, H.; Jaegermann, W.
  
• Temperature-Dependent Electrical Properties of 0.94Bi0.5Na0.5TiO3-0.06BaTiO3Ceramics. Journal of the American Ceramic Society, 91 (12) pp. 3950-3954
  Zhang, Shan-Tao; Kounga Njiwa, Alain Brice; Aulbach, Emil; Deng, Yu
  
• Electric-field-induced phase transformation at a lead-free morphotropic phase boundary: Case study in a 93%(Bi0.5Na0.5)TiO3–7% BaTiO3 piezoelectric ceramic. Applied Physics Letters, 95 (3) 032904-1-032904-3
  Daniels, John E.; Jo, Wook; Rödel, Jürgen; Jones, Jacob L.
  
• Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In_{2}O_{3}, SnO_{2}, and ZnO. Physical Review Letters, 103 (24) 245501(1-4)
  Ágoston, Péter; Albe, Karsten; Niemann, Risto M.; Puska, Martti J.
  
• Origin of the large strain response in (K0.5Na0.5)NbO3-modified (Bi0.5Na0.5)TiO3–BaTiO3 lead-free piezoceramics. Journal of Applied Physics, 105 (9) 094102-1-094102-5
  Jo, Wook; Granzow, Torsten; Aulbach, Emil; Rödel, Jürgen; Damjanovic, Dragan
  
• Perspective on the Development of Lead-free Piezoceramics. Journal of the American Ceramic Society, 92 (6) pp. 1153-1177
  Rödel, Jürgen; Jo, Wook; Seifert, Klaus T. P.; Anton, Eva-Maria; Granzow, Torsten; Damjanovic, Dragan
  
• Surface potentials of magnetron sputtered transparent conducting oxides. Thin Solid Films, 518 (4) pp. 1197-1203
  Klein, A.; Körber, C.; Wachau, A.; Säuberlich, F.; Gassenbauer, Y.; Schafranek, R.; Harvey, S. P.; Mason, T. O.
  
• Suzuki Polycondensation: Polyarylenes à la Carte. Macromolecular Rapid Communications, 30 (9-10) pp. 653-687
  Sakamoto, Junji; Rehahn, Matthias; Wegner, Gerhard; Schlüter, A. D.
  
• Electric-field-induced phase-change behavior in (Bi0.5Na0.5)TiO3–BaTiO3–(K0.5Na0.5)NbO3: A combinatorial investigation. Acta Materialia, 58 (6) pp. 2103-2111
  Daniels, John E.; Jo, Wook; Rödel, Jürgen; Honkimäki, Veijo; Jones, Jacob L.
  
• In Situ Transmission Electron Microscopy of Electric Field-Triggered Reversible Domain Formation in Bi-Based Lead-Free Piezoceramics. Journal of the American Ceramic Society, 93 (9) pp. 2452-2455
  Kling, Jens; Tan, Xiaoli; Jo, Wook; Kleebe, Hans-Joachim; Fuess, Hartmut; Rödel, Jürgen
  
• Lead zirconate titanates and method for the production thereof. PCT/EP2010/053941
  Michael J. Hoffmann, Hans Kungl, Gunnar Picht, Frank Hipler, Gerhard Auer
  
• Method for Producing (Electro) Luminescent, Photoactive or Electrically (Semi) Conducting Polymers. PCT/EP2010/067837
  Matthias Rehahn, Thorsten Schwalm, Stefan Immel, Serena Nickel
  
• On the phase identity and its thermal evolution of lead free (Bi1/2Na1/2)TiO3-6 mol% BaTiO3. Journal of Applied Physics, 110 (7) 074106-1-074106-9
  Jo, Wook; Schaab, Silke; Sapper, Eva; Schmitt, Ljubomira A.; Kleebe, Hans-Joachim; Bell, Andrew J.; Rödel, Jürgen
  
• Giant electric-field-induced strains in lead-free ceramics for actuator applications – status and perspective. Journal of Electroceramics
  Jo, Wook; Dittmer, Robert; Acosta, Matias; Zang, Jiadong; Groh, Claudia; Sapper, Eva; Wang, Ke; Rödel, Jürgen
  
• Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on firstprinciples calculations. Physical Review B, 88 (2) 024107(1-10)
  Erhart, Paul; Träskelin, Petra; Albe, Karsten
  
• Influence of orbital contributions to the valence band alignment of Bi2O3, Fe2O3, BiFeO3, and Bi0.5Na0.5TiO3. Physical Review B, 88 (4) 045428
  Li, Shunyi; Morasch, Jan; Klein, Andreas; Chirila, Christina; Pintilie, Lucian; Jia, Lichao; Ellmer, Klaus; Naderer, Michael; Reichmann, Klaus; Gröting, Melanie; Albe, Karsten
  
• Novel in situ cell for Raman diagnostics of lithium-ion batteries. Review of Scientific Instruments, 84 (7) 073109
  Gross, Toni André; Giebeler, Lars; Hess, Christian
  
• Coated silica particles for ink-jet printing of organic electronic devices, a method for their production and devices produced therewith. PCT/EP2014/002641
  Klaus Bonrad, Aurélie Ludemann, Matthias Rehahn, Regina Sander
  
• Determination of the True Operational Range of a Piezoelectric Actuator. Journal of the American Ceramic Society, 97 (9) pp. 2842-2849
  Webber, Kyle G.; Franzbach, Daniel J.; Koruza, Jurij
  
• Influence of triplet excitons on the lifetime of polymer-based organic light emitting diodes. physica status solidi (a)
  Pekkola, Oili; Gassmann, Andrea; Etzold, Fabian; Laquai, Frédéric; von Seggern, Heinz
  
• Spatially resolved in operando neutron scattering studies on Li-ion batteries. Journal of Power Sources, 245 pp. 678-683
  Senyshyn, Anatoliy; Mühlbauer, M. J.; Dolotko, O.; Hofmann, M.; Pirling, Thilo; Ehrenberg, Helmut
  
• Stable SiOC/Sn Nanocomposite Anodes for Lithium-Ion Batteries with Outstanding Cycling Stability. Advanced Functional Materials, 24 (26) pp. 4097-4104
  Kaspar, Jan; Terzioglu, Caglar; Ionescu, Emanuel; Graczyk-Zajac, Magdalena; Hapis, Stefania; Kleebe, Hans-Joachim; Riedel, Ralf
  
• Transferring lead-free piezoelectric ceramics into application. Journal of the European Ceramic Society, 35 (6) pp. 1659-1681
  Rödel, Jürgen; Webber, Kyle G.; Dittmer, Robert; Jo, Wook; Kimura, Masahiko; Damjanovic, Dragan