Symposium FA
Advanced Characterization and Computational-aided Energy Materials Design
MONDAY JUNE 22 AFTERNOON
Room: MAGIONE A
Chair: Nicola SERIANI, Italy (Convener)
14.25 Welcome
Session FA-1 Computational-aided energy materials design
14.30 FA-1:IL01 Rational Engineering of Low Thermal Conductivity Materials through Machine Learning and Chemical Insights
C. WOLVERTON, Department of Materials Science and Eng., Northwestern University, USA
15.00 FA-1:IL02 Tailoring Phonon and Electronic Transport in 2D Metal-Organic Frameworks for Thermoelectric Applications
C. MELIS, H.L. KAGDADA, R. DETTORI, L. COLOMBO, C. MELIS, Department of Physics, University of Cagliari, Monserrato (CA), Italy
15.30 FA-1:IL03 AI / ML Accelerated Simulations via the Neuroevolution Potential Approach: Dynamics and Mixing in Halide Perovskites
P. ERHART, Chalmers University of Technology, Gothenburg, Sweden
16.00 FA-3:L27 Computing Hybrid Materials: Towards Additive Construction of Functionally Graded Structures
S. NAZARIAN, Architectural Robotic Construction Laboratory (ARCL) School of Architecture, College of Architecture, Planning and Public Affairs, The University of Texas at Arlington, Arlington, TX, USA
(rescheduled at the request of the Presenting Author)
16.20 Break
Chair: Paola PRETE, Italy (Convener)
Session FA-2 Advanced characterization of energy materials
16.50 FA-2:IL14 Off-stoichiometry in Full Heusler Compounds: A Promising Path to Tune Thermoelectricity
M. PARZER, F. GARMROUDI, E. BAUER, Institute of Solid State Physics, TU Wien, Wien, Austria; T. MORI, International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science (NIMS), Tsukuba, Japan
17.20 FA-2:IL15 Critical Interface Phenomena in Nanostructured Materials for Thermoelectric Devices
D. NARDUCCI, University of Milano Bicocca, Dept. Materials Science, Milan, Italy
17.50 FA-2:IL16 Weighted Mobility Ratio as a Key Parameter for Understanding Narrow-Bandgap Thermoelectric Materials
HYUN-SIK KIM, University of Seoul, Seoul, Republic of Korea
TUESDAY JUNE 23 MORNING
Room: MAGIONE A
Chair: Christopher M. WOLVERTON, USA
Session FA-1 Computational-aided energy materials design
8.30 FA-1:IL04 A “DFT-ML” Framework for Rational Design of Next-Generation Perovskites for Optoelectronic Applications
A. MANNODI KANAKKITHODI, M.H. RAHMAN, M. BISWAS, R. DESAI, Y. YANG, S. STRADER, J. POTTS, J. AHN, Purdue University School of Materials Engineering, West Lafayette, IN, USA
9.00 FA-1:L05 Multi-Scale Simulation for Designing Electrode Structure of Dye-Sensitized Solar Cell Devices
MARI ONODERA1, MOMOJI KUBO1,2, 1Institute for Materials Research, Tohoku University, Sendai, Japan; 2New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan
9.20 FA-1:IL06 NaSICON Materials as a Rich Platform for Understanding Metastability
SUNKYU PARK1,2,3, ZILIANG WANG4, K. CHOUDHARY1, J.-N. CHOTARD1,5, D. CARLIER2,5, F. FAUTH6, C. MASQUELIER1,5,7, L. CROGUENNEC2,5, P. CANEPA4,8, 1Lab. de Réactivité et de Chimie des Solides, Université de Picardie Jules Verne, CNRS-UMR 7314, Amiens Cedex, France; 2CNRS, Univ. Bordeaux, Bordeaux INP, ICMCB UMR 5026, Pessac, France; 3TIAMAT, Amiens, France; 4Dept of Materials Science and Engineering, National University of Singapore, Singapore, Singapore; 5RS2E, Réseau Français sur le Stockage Electrochimique de l’Energie, FR CNRS 3459, Amiens Cedex, France; 6CELLS-ALBA Synchrotron, Cerdanyola del Vallès, Barcelona, Spain; 7Institut Universitaire de France, Paris, France; 8Dept of Electrical and Computer Engineering, Houston, TX, USA
9.50 FA-1:L07 Design of Cathode Catalyst Layer Structures through Large-Scale Reactive MD Simulation for Advancing Polymer Electrolyte Fuel Cell Performance
K. MORI, T. NAKAMURA, S. FUKUSHIMA, Y. OOTANI, Institute for Materials Research, Tohoku University, Sendai, Miyagi, Japan; N. OZAWA, New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan; M. KUBO, Institute for Materials Research, Tohoku University, Sendai, Miyagi, Japan, and New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan
10.10 Break
Chair: Ernst BAUER, Austria
Session FA-2 Advanced characterization of energy materials
10.40 FA-2:IL17 Developing X-ray Spectroscopies for Advanced Characterisation of Electrochemical Mechanisms in Battery Materials
A. LONGO, ESRF, Grenoble, France; A. IADECOLA, PHENIX, CNRS, Sorbonne Université, Paris, France; L. STIEVANO, ICGM, Univ. Montpellier, CNRS, Montpellier, France
11.10 FA-2:IL18 Advanced Cross-characterization Techniques of Phase Change Materials for Thermal Energy Storage
K. PIELICHOWSKI, Department of Chemistry and Technology of Polymers, Cracow University of Technology, Krakow, Poland
11.40 FA-2:IL19 Neutron Imaging as a Non-destructive Tool for Hydrogen Concentration Evaluation in Nuclear Fuel Cladding Tubes of Light Water Reactors
M. GROSSE, Karlsruhe Institute of Technology, Institute for Applied Materials, Applied Materials Physics, Karlsruhe, Germany
12.10 FA-2:IL20 Sustainable Lignin-Derived Ionic Thermoelectric Membranes and Hydrogels for Low-Grade Thermal Energy Harvesting
A. CANTARERO, University of Valencia, Valencia, Spain
TUESDAY JUNE 23 AFTERNOON
Room: MAGIONE A
Chair: Jim CHELIKOWSKY, USA
Session FA-1 Computational-aided energy materials design
15.00 FA-1:IL08 Understanding Activity and Selectivity of Catalysts
A. BAGGER, Technical University of Denmark, Department of Physics, Kgs. Lyngby, Denmark
15.30 FA-1:L11 Modeling Metal Electrocatalysts as Cathodes: The Urgent Need to Look Beneath the Surface
M. VANDICHEL, R. LIPIN, M. UMER, S. JAVAN NIKKHAH, University of Limerick, Limerick, Republic of Ireland
Session FA-2 Advanced characterization of energy materials
15.50 FA-2:IL21 Ba-122 Superconducting Powders and Wires Development towards High Field Generation
A. TRAVERSO, A. LEVERATTO, F. LORIA, E. BELLINGERI, C. BERNINI, V. BRACCINI, A. MALAGOLI, CNR-SPIN, Genova, Italy; M. BORDONARO, Physics Department, Università di Genova, Genova, Italy; A. BALLARINO, The European Organization for Nuclear Research (CERN), Geneva, Switzerland
16.20 Break
16.50 FA-2:IL23 Superconductivity Induced by Intercalation in SnSe2
RONGYING JIN, SmartState Center for Experimental Nanoscale Physics, Department of Physics and Astronomy, University of South Carolina, Columbia, SC, USA
17.20 FA-2:IL24 Advanced Spectroscopies for Topological Material Engineering
PEIZHE TANG, School of Materials Science and Engineering, Beihang University, Beijing, People’s Republic of China
WEDNESDAY JUNE 24 MORNING
Room: MAGIONE A
Chair: Lorenzo STIEVANO, France
Session FA-1 Computational-aided energy materials design
9.30 FA-1:IL13 Discovery of Salt Hydrates for Thermal Energy Storage
D.J. SIEGEL, Walker Department of Mechanical Engineering, Texas Materials Institute, and Oden Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, TX, USA
Session FA-3 Data science and artificial intelligence for materials development
10.00 FA-3:IL25 Discovering a New Rare-Earth-Free Magnet through Machine Learning and Quantum Simulations
J.R. CHELIKOWSKY, Oden Institute of Computational Engineering and Sciences, Departments of Physics and Chemical Engineering University of Texas, Austin, TX, USA
10.30 Break
11.00 FA-3:L26 Role of Coexisting Molecules in ZnDTP Tribofilm Formation: Molecular Dynamics Simulation based on Neural Network Potentials
HIROKI NUMATA, S. SEKITA, C. SUZUKI, S. FUKUSHIMA, Y. OOTANI, Institute for Materials Research, Tohoku University, Sendai, Miyagi, Japan; N. OZAWA, New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan; M. KUBO, Institute for Materials Research, Tohoku University, Sendai, Miyagi, Japan, and New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan
11.20 FA-3:L29 Fracture Simulations of SiO2/TiO2 Passive Films on MoSiBTiC Alloys under High-temperature Water Environment by Reactive Molecular Dynamics Method
KEAKI WATANABE, S. FUKUSHIMA, Y. OOTANI, Institute for Materials Research, Tohoku University, Sendai, Miyagi, Japan; N. OZAWA, New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan; M. KUBO, Institute for Materials Research, Tohoku University, Sendai, Miyagi, Japan, and New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan
WEDNESDAY JUNE 24 AFTERNOON
Room: MAGIONE A
Chair: Paola PRETE, Italy
15.00 FA-3:IL30 Computational Materials Science at Toyota Research Institute
S. TORRISI, Toyota Research Institute, Los Altos, CA, USA
15.30 FA-3:IL32 Understanding Activity and Stability of Pt Metal Alloys for the Oxygen Reduction Reaction
C.A. CAMPOS-ROLDAN, R. ALALAM, H. GUESMI, J.-S. FILHOL, R. CHATTOT, P.-Y. BLANCHARD, J. ROZIERE, D.J. JONES, S. CAVALIERE, ICGM, University Montpellier, CNRS, ENSCM, Montpellier cedex, France
16.00 FA-3:L33 Predicting Ionic Motion in Solids using Transfer Learning
R. DEVI1, K. BUTLER2, S.G. GOPALAKRISHNAN1, 1Indian Institute of Science, Bengaluru, India; 2University College London, London, UK
Room: MAGIONE A
Chair: Nicola SERIANI, Italy (Convener)
14.25 Welcome
Session FA-1 Computational-aided energy materials design
14.30 FA-1:IL01 Rational Engineering of Low Thermal Conductivity Materials through Machine Learning and Chemical Insights
C. WOLVERTON, Department of Materials Science and Eng., Northwestern University, USA
15.00 FA-1:IL02 Tailoring Phonon and Electronic Transport in 2D Metal-Organic Frameworks for Thermoelectric Applications
C. MELIS, H.L. KAGDADA, R. DETTORI, L. COLOMBO, C. MELIS, Department of Physics, University of Cagliari, Monserrato (CA), Italy
15.30 FA-1:IL03 AI / ML Accelerated Simulations via the Neuroevolution Potential Approach: Dynamics and Mixing in Halide Perovskites
P. ERHART, Chalmers University of Technology, Gothenburg, Sweden
16.00 FA-3:L27 Computing Hybrid Materials: Towards Additive Construction of Functionally Graded Structures
S. NAZARIAN, Architectural Robotic Construction Laboratory (ARCL) School of Architecture, College of Architecture, Planning and Public Affairs, The University of Texas at Arlington, Arlington, TX, USA
(rescheduled at the request of the Presenting Author)
16.20 Break
Chair: Paola PRETE, Italy (Convener)
Session FA-2 Advanced characterization of energy materials
16.50 FA-2:IL14 Off-stoichiometry in Full Heusler Compounds: A Promising Path to Tune Thermoelectricity
M. PARZER, F. GARMROUDI, E. BAUER, Institute of Solid State Physics, TU Wien, Wien, Austria; T. MORI, International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science (NIMS), Tsukuba, Japan
17.20 FA-2:IL15 Critical Interface Phenomena in Nanostructured Materials for Thermoelectric Devices
D. NARDUCCI, University of Milano Bicocca, Dept. Materials Science, Milan, Italy
17.50 FA-2:IL16 Weighted Mobility Ratio as a Key Parameter for Understanding Narrow-Bandgap Thermoelectric Materials
HYUN-SIK KIM, University of Seoul, Seoul, Republic of Korea
TUESDAY JUNE 23 MORNING
Room: MAGIONE A
Chair: Christopher M. WOLVERTON, USA
Session FA-1 Computational-aided energy materials design
8.30 FA-1:IL04 A “DFT-ML” Framework for Rational Design of Next-Generation Perovskites for Optoelectronic Applications
A. MANNODI KANAKKITHODI, M.H. RAHMAN, M. BISWAS, R. DESAI, Y. YANG, S. STRADER, J. POTTS, J. AHN, Purdue University School of Materials Engineering, West Lafayette, IN, USA
9.00 FA-1:L05 Multi-Scale Simulation for Designing Electrode Structure of Dye-Sensitized Solar Cell Devices
MARI ONODERA1, MOMOJI KUBO1,2, 1Institute for Materials Research, Tohoku University, Sendai, Japan; 2New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan
9.20 FA-1:IL06 NaSICON Materials as a Rich Platform for Understanding Metastability
SUNKYU PARK1,2,3, ZILIANG WANG4, K. CHOUDHARY1, J.-N. CHOTARD1,5, D. CARLIER2,5, F. FAUTH6, C. MASQUELIER1,5,7, L. CROGUENNEC2,5, P. CANEPA4,8, 1Lab. de Réactivité et de Chimie des Solides, Université de Picardie Jules Verne, CNRS-UMR 7314, Amiens Cedex, France; 2CNRS, Univ. Bordeaux, Bordeaux INP, ICMCB UMR 5026, Pessac, France; 3TIAMAT, Amiens, France; 4Dept of Materials Science and Engineering, National University of Singapore, Singapore, Singapore; 5RS2E, Réseau Français sur le Stockage Electrochimique de l’Energie, FR CNRS 3459, Amiens Cedex, France; 6CELLS-ALBA Synchrotron, Cerdanyola del Vallès, Barcelona, Spain; 7Institut Universitaire de France, Paris, France; 8Dept of Electrical and Computer Engineering, Houston, TX, USA
9.50 FA-1:L07 Design of Cathode Catalyst Layer Structures through Large-Scale Reactive MD Simulation for Advancing Polymer Electrolyte Fuel Cell Performance
K. MORI, T. NAKAMURA, S. FUKUSHIMA, Y. OOTANI, Institute for Materials Research, Tohoku University, Sendai, Miyagi, Japan; N. OZAWA, New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan; M. KUBO, Institute for Materials Research, Tohoku University, Sendai, Miyagi, Japan, and New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan
10.10 Break
Chair: Ernst BAUER, Austria
Session FA-2 Advanced characterization of energy materials
10.40 FA-2:IL17 Developing X-ray Spectroscopies for Advanced Characterisation of Electrochemical Mechanisms in Battery Materials
A. LONGO, ESRF, Grenoble, France; A. IADECOLA, PHENIX, CNRS, Sorbonne Université, Paris, France; L. STIEVANO, ICGM, Univ. Montpellier, CNRS, Montpellier, France
11.10 FA-2:IL18 Advanced Cross-characterization Techniques of Phase Change Materials for Thermal Energy Storage
K. PIELICHOWSKI, Department of Chemistry and Technology of Polymers, Cracow University of Technology, Krakow, Poland
11.40 FA-2:IL19 Neutron Imaging as a Non-destructive Tool for Hydrogen Concentration Evaluation in Nuclear Fuel Cladding Tubes of Light Water Reactors
M. GROSSE, Karlsruhe Institute of Technology, Institute for Applied Materials, Applied Materials Physics, Karlsruhe, Germany
12.10 FA-2:IL20 Sustainable Lignin-Derived Ionic Thermoelectric Membranes and Hydrogels for Low-Grade Thermal Energy Harvesting
A. CANTARERO, University of Valencia, Valencia, Spain
TUESDAY JUNE 23 AFTERNOON
Room: MAGIONE A
Chair: Jim CHELIKOWSKY, USA
Session FA-1 Computational-aided energy materials design
15.00 FA-1:IL08 Understanding Activity and Selectivity of Catalysts
A. BAGGER, Technical University of Denmark, Department of Physics, Kgs. Lyngby, Denmark
15.30 FA-1:L11 Modeling Metal Electrocatalysts as Cathodes: The Urgent Need to Look Beneath the Surface
M. VANDICHEL, R. LIPIN, M. UMER, S. JAVAN NIKKHAH, University of Limerick, Limerick, Republic of Ireland
Session FA-2 Advanced characterization of energy materials
15.50 FA-2:IL21 Ba-122 Superconducting Powders and Wires Development towards High Field Generation
A. TRAVERSO, A. LEVERATTO, F. LORIA, E. BELLINGERI, C. BERNINI, V. BRACCINI, A. MALAGOLI, CNR-SPIN, Genova, Italy; M. BORDONARO, Physics Department, Università di Genova, Genova, Italy; A. BALLARINO, The European Organization for Nuclear Research (CERN), Geneva, Switzerland
16.20 Break
16.50 FA-2:IL23 Superconductivity Induced by Intercalation in SnSe2
RONGYING JIN, SmartState Center for Experimental Nanoscale Physics, Department of Physics and Astronomy, University of South Carolina, Columbia, SC, USA
17.20 FA-2:IL24 Advanced Spectroscopies for Topological Material Engineering
PEIZHE TANG, School of Materials Science and Engineering, Beihang University, Beijing, People’s Republic of China
WEDNESDAY JUNE 24 MORNING
Room: MAGIONE A
Chair: Lorenzo STIEVANO, France
Session FA-1 Computational-aided energy materials design
9.30 FA-1:IL13 Discovery of Salt Hydrates for Thermal Energy Storage
D.J. SIEGEL, Walker Department of Mechanical Engineering, Texas Materials Institute, and Oden Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, TX, USA
Session FA-3 Data science and artificial intelligence for materials development
10.00 FA-3:IL25 Discovering a New Rare-Earth-Free Magnet through Machine Learning and Quantum Simulations
J.R. CHELIKOWSKY, Oden Institute of Computational Engineering and Sciences, Departments of Physics and Chemical Engineering University of Texas, Austin, TX, USA
10.30 Break
11.00 FA-3:L26 Role of Coexisting Molecules in ZnDTP Tribofilm Formation: Molecular Dynamics Simulation based on Neural Network Potentials
HIROKI NUMATA, S. SEKITA, C. SUZUKI, S. FUKUSHIMA, Y. OOTANI, Institute for Materials Research, Tohoku University, Sendai, Miyagi, Japan; N. OZAWA, New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan; M. KUBO, Institute for Materials Research, Tohoku University, Sendai, Miyagi, Japan, and New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan
11.20 FA-3:L29 Fracture Simulations of SiO2/TiO2 Passive Films on MoSiBTiC Alloys under High-temperature Water Environment by Reactive Molecular Dynamics Method
KEAKI WATANABE, S. FUKUSHIMA, Y. OOTANI, Institute for Materials Research, Tohoku University, Sendai, Miyagi, Japan; N. OZAWA, New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan; M. KUBO, Institute for Materials Research, Tohoku University, Sendai, Miyagi, Japan, and New Industry Creation Hatchery Center, Tohoku University, Sendai, Miyagi, Japan
WEDNESDAY JUNE 24 AFTERNOON
Room: MAGIONE A
Chair: Paola PRETE, Italy
15.00 FA-3:IL30 Computational Materials Science at Toyota Research Institute
S. TORRISI, Toyota Research Institute, Los Altos, CA, USA
15.30 FA-3:IL32 Understanding Activity and Stability of Pt Metal Alloys for the Oxygen Reduction Reaction
C.A. CAMPOS-ROLDAN, R. ALALAM, H. GUESMI, J.-S. FILHOL, R. CHATTOT, P.-Y. BLANCHARD, J. ROZIERE, D.J. JONES, S. CAVALIERE, ICGM, University Montpellier, CNRS, ENSCM, Montpellier cedex, France
16.00 FA-3:L33 Predicting Ionic Motion in Solids using Transfer Learning
R. DEVI1, K. BUTLER2, S.G. GOPALAKRISHNAN1, 1Indian Institute of Science, Bengaluru, India; 2University College London, London, UK