ID: 1965
/ Poster - 38 Energy: 1
Poster session abstracts
Poster
Poster session abstracts
Radomír Kužel
ID: 610
/ Poster - 38 Energy: 2
Materials and minerals
Oral/poster
MS: Materials for energy conversion and storage, Energy MaterialsKeywords: hybrid organic-inorganic perovskite, neutron diffraction, hydrogen bonding, event data, multidimensional crystallography
Hydrogen bonding in hybrid organic-inorganic perovskite materials
Xiaoping Wang
Oak Ridge National Laboratory, Oak Ridge, United States of America
ID: 264
/ Poster - 38 Energy: 3
Bursary application
Oral/poster
MS: Materials for energy conversion and storageKeywords: solid electrolytes, Voronoi partitioning, ToposPro, DFT calculations, high-valent conductors
Combined crystallochemical and quantum-chemical search for new high-valent chalcogen-containing ionic conductors
Yelizaveta Morkhova1,2, Artem Kabanov1,2, Tillman Leisegang2,3, Manuel Rothenberger3, Vladislav Blatov1,2
1Samara Center for Theoretical Materials Science, Samara, Russian Federation; 2Samara Center for Theoretical Materials Science, Samara Polytech, Samara, Russian Federation; 3IEP TUBAF, Freiberg, Germany
Bibliography
1.Timofeyeva* Ye.A. Prospective K+-conducting materials for the creation of new chemical energy sources. (MAX Press 2016, ISBN 978-5-317-05237-9).
2.Timofeyeva* Ye.A., Kabanova N.A., Blatov V.A. Crystal-chemical analysis of K+-ionic conductivity in oxygen-containing inorganic compounds (LLC Bordernaya 2016, ISBN 978-5-94691-836-7).
3.Timofeyeva* Ye.A., Kabanova N.A., Blatov V.A. Crystallochemical analysis of ion conductivity in K+-oxygen containing inorganic compounds (Acta Crystallographica Section A 2016. P.286.).
4.Timofeyeva* Yelizaveta. K+-conductive inorganic ternary and quaternary compounds as advanced materials for solid electrolyte batteries. (“Inconsult-K” LLC 2016, ISBN 978-5-9907236-6-5).
5.Timofeyeva* Ye.A., Blatov V.A. SEARCH FOR NEW SOLID CHEMICAL SILVER-CONTAINING CURRENT SOURCES WITH THE HELP OF GEOMETRICAL-TOPOLOGICAL ANALYSIS, 2017, ISBN: 978-5-7883-1184-5).
6.Timofeyeva* Ye.A., Blatov V.A. Crystal-chemical analysis of Ag+-ionic conductivity in ternary and quaternary sulfur- and selenium-containing inorganic compounds (2017, ISBN 978-5-91256-383-6).
7.Timofeyeva* Ye.A., Kabanova N.A., Blatov V.A. Simulation of cationic conductivity in inorganic compounds with multivalent cations (Mg2+, Ca2+, Sr2+). (2018, ISBN 978-5-9933-0102-0).
8.Timofeyeva* Ye. A., Kabanova N.A., Blatov V.A. Simulation of ionic conductivity of multivalent cations in inorganic compounds, 2018, ISBN 978-5-9933-0119-8.
9.Eremin R. A., Kabanova N. A., Morkhova Y. A., Golov A. A., Blatov V. A. 2018. High-throughput search for potential potassium ion conductors: A combination of geometrical-topological and density functional theory approaches. Solid State Ionics, 326, 188-199. DOI: 10.1016/j.ssi.2018.10.009
10. Morkhova E.A., Kabanov A.A., Blatov V.A. Modeling of Ionic Conductivity in Inorganic Compounds with Multivalent Cations. Russian Journal of Electrochemistry 2019. Vol. 55, Issue 8, P. 762-777. DOI: 10.1134/S102319351908010X
11. Kabanov A.A., Kosova N.V., Morkhova Elizaveta etc. A new comprehensive theoretical approach for analysis of cation diffusion processes in the mixed phase Na(2-x)LixFePO4F, 2019, ISBN 978-5-4437-0950-5.
12.Morkhova Elizaveta. Combination Of Data Mining and DFT Modeling Of Ag+-Conductivity In S(Se)-Containing Inorganic Compounds // 32 Meeting of the European Crystallographic Association. 2019. P. 318, ISBN 978-5-4437-0950-5.
13. Morkhova Elizaveta, Blatov V.A. Combined crystallochemical and quantum-chemical methods for prediction of new Ag+-containing inorganic solid electrolytes // ХХI Mendeleev Congress on General and Applied Chemistry. 2019. Vol. 6, P. 372. ISBN 978-5-6043248-4-4.
14.Kabanov A.A., Morkhova Elizaveta, Leisegang T. etc. Identification of new high-valent ionic conductors by using combination of topological and dft methods // ХХI Mendeleev Congress on General and Applied Chemistry. 2019. Vol. 6, P. 367. ISBN 978-5-6043248-4-4.
15.Kabanov, A. A., Morkhova, Y. A., Kabanova, N. A. Pathfinder toolkit for analysis of ion migration pathways in solids. VI International Conference on Information Technology and Nanotechnology. 2020. P. 861-863.
16.Egorova A. V., Belova K. G., Animitsa I. E., Morkhova Y. A., Kabanov A. A.. Effect of zinc doping on electrical properties of LaAlO3 perovskite. Chimica Techno Acta. 2021. Vol. 8(1). DOI: 10.15826/chimtech.2020.8.1.03
*- surname changed from October, 2018.
ID: 922
/ Poster - 38 Energy: 4
Materials and minerals
Oral/poster
MS: Materials for energy conversion and storage, Energy MaterialsKeywords: nitride materials, semiconductors, structure-property relationships, neutron
Cation disorder in zinc-group IV- nitride and oxide nitride semiconductor materials revealed through neutron diffraction
Susan Schorr1,2, Joachim Breternitz1,3, Zhenyu Wang1,2
1Helmholtz-Zentrum Berlin fuer Materialien und Energie, Berlin, Germany; 2Freie Universitaet Berlin, Institute of Geological Sciences, Berlin, Germany; 3Universitaet Potsdam, Institute of Chemistry, Potsdam, Germany
ID: 625
/ Poster - 38 Energy: 5
Materials and minerals
Oral/poster
MS: Materials for energy conversion and storagePosters only: Structure and phase transitions in advanced materialsKeywords: : iron-gallium borates single crystals, flux growth, XRD analysis, Mössbauer spectroscopy
Crystal structure and Mössbauer studies of gallium iron borate single crystals
Igor Lyubutin1, Nikita Snegirev1, Ekaterina Smirnova1, Sergey Starchikov1, Marianna Lyubutina1, Vladimir Artemov1, Sergey Yagupov2, Mark Strugatsky2, Yuliya Mogilenec2, Olga Alekseeva1
1Shubnikov Institute of Crystallography of FSRC “Crystallography and Photonics” RAS, 119333, Moscow, Russia; 2Physics and Technology Institute, V.I. Vernadsky Crimean Federal University, 295007, Simferopol, Russia
ID: 1265
/ Poster - 38 Energy: 6
Materials and minerals
Oral/poster
MS: Materials for energy conversion and storageKeywords: Regression analysis; Modeling; Photomechanical bending; Blocking force; Photoisomerization
Model construction of actuation performance of a photo-bending crystal using machine learning-based regression.
Kazuki Ishizaki1, Yuki Hagiwara1, Hideko Koshima2, Takuya Taniguchi3, Toru Asahi1,2
1Graduate School of Advanced Science and Engineering, Waseda University, Tokyo, Japan; 2Research Organization for Nano & Life Innovation, Waseda University, Tokyo, Japan; 3Center for Data Science, Waseda University, Tokyo, Japan
ID: 838
/ Poster - 38 Energy: 7
Materials and minerals
Oral/poster
MS: Materials for energy conversion and storage, Complex structures of minerals and inorganic materials, Energy MaterialsKeywords: Hydration, Proton conduction, Neutron diffraction, XANES
Expanded chemistry and mixed ionic-electronic conductivity in vanadium-substituted variants of γ-Ba4Nb2O9
Alex Brown1, Bettina Schwaighofer2,3, Max Avdeev1,4, Bernt Johannessen5, Ivana Radosavljevic Evans2, Chris Ling1
1School of Chemistry, The University of Sydney, Sydney, Australia; 2Department of Chemistry, Durham University, Science Site, South Road, Durham DH1 3LE, U.K.; 3Institut Laue Langevin, 71 Rue de Martyrs, 38000 Grenoble, France; 4Australian Nuclear Science and Technology Organisation, Lucas Heights NSW 2234, Australia; 5Australian Synchrotron, Clayton, Victoria, 3168 Australia
ID: 481
/ Poster - 38 Energy: 8
Bursary application
Poster
MS: Materials for energy conversion and storage, Complex structures of minerals and inorganic materials, Catalysis: functionalized materials studied by XRD and XAFS, Energy MaterialsSpecial sessions: Introduction to machine learningPosters only: Structural studies for environmental sciencesKeywords: Green chemistry, Model catalyst, Rhodium(I) complex, Water-soluble.
Environmentally Friendly Rhodium(I) Model Catalysts tailored by various bidentate and monodentate (water-soluble) ligand.
Zanele Morerwa, Alice Brink, Andreas Roodt
University of The Free State, Pretoria, South Africa
Bibliography
Zanele G. Morerwa and Gertruida J.S. Venter, Poli- and isomorphism in halogen-substituted 4-(phenylamino)pent-3-en-2-one compounds, Suid-Afrikaanse Tydskrif vir Natuurwetenskap en Tegnologie 38(1) (2019)
ID: 535
/ Poster - 38 Energy: 9
Bursary application
Poster
MS: Phase transitions in complex materials (structure and magnetism), Materials for energy conversion and storage, Energy MaterialsPosters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics)Keywords: Perovskites, SOFC, Powder diffraction, Electrochemistry
Synthesis, characterization of high-temperature properties and evaluation of REBa2Cu3O6+δ (RE = La, Nd and Y) as cathode for Intermediate Temperature Solid Oxide Fuel Cells.
Joaquín Grassi1, Leopoldo Suescun1, Mario Alberto Macías2, Adriana Serquis3
1Facultad de Química, Universidad de la República, Montevideo , Uruguay; 2Departamendo de Química, Universidad de los Andes, Bogotá, Colombia; 3Departamento de Caracterización de Materiales, CAB-INN-CONICET-CNEA, Bariloche, Argentina
Bibliography
Lanthanide coordination polymers with N-methyliminodipropionic acid: Synthesis, crystal structures and luminescence
doi.org/10.1016/j.ica.2017.03.039Bibliography
New polynuclear compounds based on N-benzyliminodipropionic acid: solution studies, synthesis, and X-ray crystal structures
doi.org/10.1080/00958972.2016.1239086
ID: 761
/ Poster - 38 Energy: 10
Materials and minerals
Oral/poster
MS: Materials for energy conversion and storage, Complex structures of minerals and inorganic materials, Disordered materials: spectroscopic and scattering techniques, Energy MaterialsPosters only: Structure and phase transitions in advanced materials, Materials and minerals (if it does not fit to any specific topics)Keywords: Pyrochlores, fluorites, disorder, local-structure, total-scattering
Lattice disorder and oxygen migration pathways in pyrochlore and defect-fluorite oxides
Frederick Marlton1, Zhaoming Zhang2, Yaunpeng Zhang3, Thomas Proffen3, Chris Ling1, Brendan Kennedy1
1School of Chemistry, The University of Sydney, Sydney; 2Australian Nuclear Science and Technology Organisation; 3Neutron Scattering Division, Oak Ridge National Laboratory
ID: 1523
/ Poster - 38 Energy: 11
Materials and minerals
Poster
MS: Materials for energy conversion and storage, Energy MaterialsPosters only: Materials and minerals (if it does not fit to any specific topics)Keywords: Lithium Ion Cathode Materials, Crystal Structure, Electrochemical Properties
LiFe2-xInxSbO6 Oxides as Li-ion Cathode Materials
Xabier Martinez de Irujo Labalde1, Josie-May Whitnear2, Samuel Booth2, Bonan Zhu3, Michael Hayward1
1Inorganic Chemistry Laboratory, University of Oxford, Oxford, United Kingdom; 2Department of Chemical and Biological Engineering, The University of Sheffield, United Kingdom; 3Department of Chemistry, University College London, United Kingdom
ID: 1522
/ Poster - 38 Energy: 12
Materials and minerals
Poster
MS: Materials for energy conversion and storage, Energy MaterialsKeywords: in situ XRD, Rietveld, PDF, SOFC, SOEC
Enigmatic Structure Property Behaviour in SOFC & SOEC electrolyte materials
David Gordon Billing, Caren Billing, Mathias Kiefer, Sikhumbuzo Masina
University of the Witwatersrand, Johannesburg, South Africa
ID: 1579
/ Poster - 38 Energy: 13
Materials and minerals
Poster
MS: Materials for energy conversion and storagePosters only: Crystallography in industry and applied sciences, General (if it does not fit to any specific topics nor areas)Keywords: piezoelectricity, gallium phosphate, time resolved structure analysis
Time resolved structure analysis of vibrating gallium phosphate under alternating electric field
Shinobu Aoyagi1, Kazuhira Miwa1, Hitoshi Osawa2, Kunihisa Sugimoto2,3, Hiroaki Takeda4
1Department of Information and Basic Science, Nagoya City University, Nagoya 467-8501, Japan; 2Research and Utilization Division, Japan Synchrotron Radiation Research Institute, Sayo, Hyogo 679-5198, Japan; 3Institute for Integrated Cell-Material Sciences (iCeMS), Kyoto University, Yoshida-Ushinomiya-cho, Sakyo-ku, Kyoto 606-8501, Japan; 4Graduate School of Science and Engineering, Saitama University, 255 Shimo-Okubo, Sakura-ku, Saitama, 338-8570, Japan
ID: 1426
/ Poster - 38 Energy: 14
Materials and minerals
Poster
MS: Materials for energy conversion and storage, Energy MaterialsPosters only: Crystallographic analysis of films and surfacesKeywords: Thin Films, XRD, XRF, GIXRD, XRR
Analysis of multi-layer thin film materials using benchtop XRD and XRF systems
Dr. Simon Welzmiller1, Eric Berthier2, Raphael Yerly3
1Thermo Fisher Sceintific, Dreieich, Germany; 2Thermo Fisher Sceintific, Artenay, France; 3Thermo Fisher Sceintific, Dreieich, Germany
ID: 781
/ Poster - 38 Energy: 15
Materials and minerals
Oral/poster
MS: Energy MaterialsPosters only: Materials and minerals (if it does not fit to any specific topics)Keywords: Metal-Organic Framework, Magnetocaloric effect, magnetic cooling, magnetic entropy, coordination polymers
Exploring the magnetocaloric effect in the Ln(HCO2)(C2O4) family of Metal-Organic Frameworks
Mario Falsaperna1, Gavin B.G. Stenning2, Ivan da Silva2, Paul J. Saines1
1School of Phyisical Sciences, University of Kent, Canterbury, UK; 2ISIS Facility, STFC Rutherford Appleton Laboratory, Didcot, UK
ID: 1574
/ Poster - 38 Energy: 16
Poster sessions
Poster
Posters only: Materials for energy conversions and storage, Nanomaterials, SAXS, SANSKeywords: SAXS; WAXS; in situ studies; operando studies; electrochemistry; energy storage
Operando SAXS/WAXS studies for structure determination of energy storage materials using a unique electrochemical-scattering cell
Heiner Santner1, Christian Prehal2, Andreas Keilbach1, Georg Urstöger1, Andrew Jones1
1Anton Paar GmbH, Graz, Austria; 2ETH Zürich, Zürich, Switzerland
ID: 301
/ Poster - 38 Energy: 17
Bursary application
Oral/poster
MS: Energy MaterialsKeywords: NASICON, Lithium aluminium dysprosium titanium phosphate, ionic conductivity
The role of Al3+, Dy3+ co-doping on the structure-property correlations in NASICON-type LiTi2(PO4)3 solid-state electrolytes
Gugulethu Charmaine Nkala1,2, Sikhumbuzo Masina1, Caren Billing1, Roy Peter Forbes1, David Gordon Billing1,2
1Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, Johannesburg, South Africa; 2DSI-NRF Centre of Excellence in Strong Materials (CoE-SM)
Bibliography
Exploring structure-property relationships in Sn-doped NASICON-type LiTi2(PO4)3 (Poster)
South Africa-European Synchrotron Radiation Facility (SA-ESRF) Light Source Conference and Workshop; University of Johannesburg (11-13 November 2019)
Studying the effects of M4+-cationic substitution (M=Ti, Sn, Hf) on the ionic conductivity of LiTi2(PO4)3 (Poster)
DSI-NRF Centre of Excellence in Strong Materials Annual Student Presentation Workshop; University of the Witwatersrand (21 May 2019)
African Neutron and Synchrotron Data Competency workshop, University of Cape Town (27 November-7 December 2018)
Online course: Applications of Synchrotron and Electron-Based techniques; Brookhaven National Laboratory (January-May 2018)
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