DGM Report to APDIC for year 2012 Deutsche Gesellschaft für Materialkunde, Germany, Austria, Switzerland Technical Committee: Thermodynamics, Kinetics and Constitution of Materials
1. General activities of the DGM Phase Equilibria and Thermodynamics Committee
(1) The DGM committee "Thermodynamics, Kinetics and Constitution of Materials" and its activities were presented by Hans J. Seifert at the annual meeting of the "DGM Technical Committee Organizers" in Darmstadt (Germany), September 24, 2012. Activities of the DGM committee and APDIC activities were presented. The presentation and actions were positively evaluated and we can expect on-going support by DGM.
(2) At international conference Materials Science and Engineering,MSE 2012 (Sept 25-27, 2012, Darmstadt), the symposium E2: “Computational Thermodynamics and Kinetics” was organized by Ingo Steinbach (ICAMS Bochum) and Hans J. Seifert (KIT). It encompassed two sessions with oral presentations (12) and one poster session (8 posters). (3) At international conference Materials Science and Engineering,MSE 2012 (Sept 25-27, 2012, Darmstadt), the symposium A7: “Advanced Materials for Lithium Ion Batteries” was organized by H.J Seifert. It was one of the biggest symposia at this conference with 47 presentations (oral and poster) and encompassed four sessions with oral presentations (Electrode Materials I, Electrode Materials II, Modelling and Simulation, Characterization) and one poster session. Mainly thermodynamic, kinetic and electrochemical results were presented (14 oral presentations and 16 posters). (4) Conference symposium D32 during Euromat 2013, Sep 08-13, Sevilla, on “Multiscale and Thermodynamics Modeling – from Atomic-Scale Properties to Macroscopic Behavior” is co-organized by H.J. Seifert. (5) During the 4th APDIC World Round-Robin Seminar, June 25, 2012, London, UK, a presentation on the “Thermodynamics and Phase Diagrams for Lithium Ion Batteries” was given by H.J. Seifert. (6) The activities on the thermodynamics of materials in the frame of the Prioritiy Programme 1473 “Materials with new design for improved lithium ion batteries – WeNDeLIB” (German Research Foundation) were presented by P. Franke at the Scientific Group Thermodata Europe (SGTE) meeting, May 14-16, 2012, Stockholm, Sweden. (7) A proposal for a Young Investigators Academy “Thermodynamik und Kinetik” (supported by DFG, BV MatWerk, DGM) was submitted by Prof. M. Rettenmayr (Univ. Jena) and Prof. R. Schmid-Fetzer (Technical Univ. Clausthal).
2. Major research programs involving phase diagram related research with funding in Germany
German Research Foundation (DFG) Priority Programme SPP 1473: Materials with new design for improved lithium ion batteries – WeNDeLIB Duration: 2010 + 6 years (review period 2 years) Website: http://www.spp1473.kit.edu/ Alloy and ceramic systems: LIB cathode and anode related systems. Coordinator: Hans J. Seifert The scientific work on the DFG Priority Programme 1473 – WeNDeLIB was started in October 2010. 37 individual projects organized in Germany and Austria are funded by the German Research Foundation. Most of them are performed in the frame of joint projects with three or more collaborating partners.
In the course of this programme the relationships between thermodynamics, kinetics, crystal chemistry and micro-/nanostructures of materials for lithium ion batteries are scientifically investigated. This research aims at a better understanding of active masses, electrolytes, current collectors and separators in view of the entire cell system. Thermodynamic and kinetic models are combined in this priority programme with experiments and analyses according to the best practices in materials science. The main topics of this programme are: (1) materials and cell thermodynamics and kinetics (2) heterogeneous equilibria and reactions (3) innovative methods of preparation and synthesis of active materials (4) electrochemical investigations combined with thermodynamics and constitution of cell materials. Thermodynamic and kinetic modelling and experiments are combined with advanced methods for the preparation / synthesis and characterization of active materials. The materials constitution, the thermodynamic stabilities of the functional crystal structures and the phase transformations (in dependence of lithiation / delithiation, grain size, temperature) are investigated in an integrated approach in this programme. The scientific objectives of this programme are:
- Materials thermodynamics and kinetics studies aiming at the provision of
advanced active materials for lithium ion batteries of the next generation with comprehensively improved performance spectrum
- Thermodynamic and kinetic modelling of the heterogeneous reactions, phase
transformations and nano-/microstructure developments of the active materials which are required for high performance operation and control of degradation
- Correlation of thermodynamic, kinetic characteristics with electrochemical and
structural properties of the materials of the cell components
- Improvement of the energetics and the thermodynamic safety of the entire
system by specific design on the level of chemistry and materials constitution (heterogeneous phase assembly).
The methods of Computational Thermodynamics (Ab initio, Calphad, Phase field, etc.) are used. In addition to standard polycrystalline materials, nanostructured and amorphous cathode and anode materials are prepared and their thermodynamic and electrochemical characteristics are measured. Additionally, of major interest are scientific results which can be derived from methods of thermal analysis, calorimetry (accelerating rate calorimetry; differential scanning calorimetry; solution and mixing calorimetry), Knudsen effusion mass spectrometry, high resolution electron microscopy and (in-situ, high temperature) X-ray diffractometry. The findings are correlated with results from electrochemical characterization. A three day workshop was organized in 2012 (February 21-23, 2012, Bonn). The project results for all 13 joint projects were presented by the young scientists (PhD students and Postdocs) and also some of the PIs orally presented. News on the organization of the SPP1473 and about LIBWorks were reported by the coordinator. In the late afternoon and evening, individual meetings of young scientists and PIs were organized to discuss new results, joint actions and next steps in work plan. 55 researchers attended and 35 presentations were given. A one-week workshop on the thermodynamics and heterogenous equilibria of lithium ion battery materials was organized 5-11 February, 2012. The meeting was held in the frame of the “International Seminars on Heterogeneous Multicomponent Equilibria” (Ringberg castle, Rottach-Egern). These annual one week seminars are organized by the Materials Science International Team, MSIT, Stuttgart, led by Dr. Günter Effenberg (winner of 2012 Hume-Rothery Prize from IOM3, UK). About 40 experts from academic institutions worldwide participate. One day of the seminar was dedicated to oral presentations by young scientists and PIs from SPP1473. 15 researchers from SPP1473 attended. Their newest results on LIB thermodynamics and materials constitution were presented and initiated very fruitful and advanced discussions most helpful for the research work of SPP1473. Additionally, over the whole week, materials systems relevant to SPP1473 were evaluated and their constitution and thermodynamics described. Evaluation Reports of the following battery relevant system were carried out in group works. The following systems were treated:
A) Evaluation Reports submitted and accepted for publication in MSI Eureka
Cu-Li-Sn Ringberg 2012/2013 - submitted (Hans Flandorfer, Siegfried Fuertauer, David Henriques, Dajian Li) Cu-Sn Ringberg 2012/2013 - submitted (Hans Flandorfer, Siegfried Fuertauer, David Henriques, Dajian Li) Fe-Li Ringberg 2009 - submitted (Lesley Cornish, Yann Eichhammer, Dmytro Pavlyuchkov, Elena Semenova) Li-O Ringberg2009 + Ringberg 2012 update - submitted (Artem Kozlov, Annelies Malfliet, Nathalie Lebrun, Petronela Gotcu-Freis) Li-Si Ringberg 2011 - submitted (M. Hampl) Li-Sn Ringberg 2011 - submitted (Joachim Gröbner, Milan Hampl, Artem Kozlov)
B) Materials systems under evaluation (to be completed in 2013)
Al-Li – Ringberg 2012 - not ready (Fabrichnaya, O.; Gotcu-Freis, P.; Kozlov, A.; Lepple, M.) Co-Li-O Ringberg 2013 - under preparation (Andy Watson, Torsten Markus, Petronela Gotcu-Freis, Alexandra Khvan) Co-Li – Ringberg 2013 - to be published (Andy Watson, Mikhail Turchanin, Nataliya Kolchugina)
Cu-Li-O - Ringberg 2012 - not ready Fe-Li-O Ringberg 2013 - under preparation (Lesley Cornish, Tilo Zienert, Maren Lepple, Peisheng Wang) Li-Mn-O – Ringberg 2010-2012 - not ready (Damian Cupid et al.)
All results are peer reviewed and published in professional journals and as Evaluation Reports in the MSI Eureka platform. A summer school of 3 days length was held (September 05-07, 2012, Romrod/Alsfeld). The organization of this event was strongly supported by the Deutsche Gesellschaft für Materialkunde (DGM). At the beginning the coordinator reported about the progress and news of the priority programme and on topics related to thermodynamic modeling and experiments. PIs presented their major working methodologies and relevant research results in their laboratories. Altogether ten presentations of 90 minutes each were given. An external speaker (Dr. P. Masset, Fraunhofer-Institut für Umwelt-, Sicherheits- und Energietechnik, UMSICHT; Institutsteil Sulzbach-Rosenberg) reported on High Temperature Batteries. About 50 young researchers attended this summer school. German Research Foundation (DFG) Collaborative Research Center SFB 799: TRIP-Matrix-Composites, design of tough transformation- strenghtened composites and structures based on Fe-ZrO2 was installed in 2008 at the Freiberg University of Technology. Duration: 2008 + 12 years (review period 4 years) Website: http://tu-freiberg.de/ze/sfb799/index.en.html Alloy and ceramic systems: Fe-ZrO2 based composites; multi component extensions. Contact person for phase diagram and thermodynamics related research: Hans J. Seifert German Research Foundation (DFG) Collaborative Research Center SFB 761: Steel - ab initio, quantum mechanics guided design of new Fe based materials was installed in 2007 at Aachen University of Technology (RWTH). Duration: 2007 + 12 years (review period 4 years) Website: http://abinitio.iehk.rwth-aachen.de/index.php?id=1&L= Alloy systems: Fe-Mn-C based alloys; multicomponent extensions. Contact person for phase diagram and thermodynamics related research: Bengt Hallstedt German Research Foundation (DFG) Research Training Group 1229: Stable and metastable multi-phase systems for elevated service temperatures was installed in 2006 at Universities of Erlangen and Bayreuth. Duration: 2006 + 9 years (review period 4.5 years) Alloy systems: Ni-base superalloys. Contact person for phase diagram and thermodynamics related research: Uwe Glatzel
3. Objectives of the DGM Technical Committee Experimental and theoretical methods to determine thermodynamic data and phase diagrams (Ab initio, Phase field, Calphad, …) Evaluation of constitutional data and phase diagrams Thermodynamic modeling of multicomponent multiphase materials systems including atomistic approaches Combination of thermodynamic modelling with simulation of reactor processes as well as with micro- and macrokinetics of microstructure formation in multicomponent and multiphase materials Development of integrated thermodynamic-kinetic databases 4. Goals of the DGM Technical Committee Use of databases for application oriented computer simulations for materials- and process optimization. Cooperation with industrial partners. Establishing of a interdisciplinary discussion plattform for fundamental- and application oriented research and development on the working areas. Organisation of Sessions at (international) conferences esp. Europe. Activities of members should be coordinated in Germany, Austria, Switzerland and integrated into international activities: (1) Alloy Phase Diagram International Commission, APDIC, (2) Scientific Group Thermodata Europe (SGTE), (3) ASM International: Phase Diagram Committee, (4) TMS: Alloy Phases Committee, (5) The American Ceramic Society: Phase Equilibria Committee. Support of instructors in teaching of materials thermodynamics, constitution, Kinetics. Organisation of DGM training courses Initiating of coordinated proposals for projects (DFG, BMBF, EU, …). Joint projects of universities, research institutes and industry.
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