Symposium FA
Session FA-1 Computational-aided energy materials design
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
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
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
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
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
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, 1Laboratoire 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; 4Department 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; 8Department of Electrical and Computer Engineering, Houston, TX, USA
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
FA-1:IL08 Understanding Activity and Selectivity of Catalysts
A. BAGGER, Technical University of Denmark, Department of Physics, Kgs. Lyngby, Denmark
FA-1:IL09 Structures and Dynamics of Metal/Oxide Interfaces
YI GAO, Shanghai Advanced Research Institute, Chinese Academy of Sciences, China
FA-1:L10 How Subsurface Carbon Affects Hydrogen Interactions at Transition Metal Electrodes
R. LIPIN, M. VANDICHEL, School of Chemical Sciences and Chemical Engineering, Bernal Institute, University of Limerick, Limerick, Republic of Ireland
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
FA-1:IL12 Discovering Stable MOFs for Gas Capture with Machine Learning
H.J. KULIK, Departments of Chemical Engineering and Chemistry, Massachusetts Institute of Technology, Cambridge, MA, USA
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
FA-2 Advanced characterization of energy materials
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
FA-2:IL15 Critical Interface Phenomena in Nanostructured Materials for Thermoelectric Devices
D. NARDUCCI, University of Milano Bicocca, Dept. Materials Science, Milan, Italy
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
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
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
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
FA-2:L20 Metal-Free Dual-Functional MgO(111) Nanosheets for Direct CO2 Capture and CO Production
SHIH-YUAN CHEN, National Institute of Advanced Industrial Science and Technology (AIST), Energy Catalyst Technology Group, Energy Process Research Institute (EPRI), Tsukuba, Ibaraki, Japan
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
FA-2:IL22 Robust Spin-triplet Superconductivity in Actinide UTe2
J. PAGLIONE, University of Maryland, College Park, MD, USA
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
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
FA-3 Data science and artificial intelligence for materials development
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
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
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
FA-3:L28 ML-DFT Design of Novel Proton-conducting High-entropic Perovskite Electrolytes
M.V. BARP, J.S. VECINO-MANTILLA, L.G. ZANDAVALLI, E. GALLO, M. LO FARO, Institute of Advanced Energy Technologies (ITAE) of the Italian National Research Council (CNR), Messina, ME, Italy
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
FA-3:IL30
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
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
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
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
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
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, 1Laboratoire 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; 4Department 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; 8Department of Electrical and Computer Engineering, Houston, TX, USA
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
FA-1:IL08 Understanding Activity and Selectivity of Catalysts
A. BAGGER, Technical University of Denmark, Department of Physics, Kgs. Lyngby, Denmark
FA-1:IL09 Structures and Dynamics of Metal/Oxide Interfaces
YI GAO, Shanghai Advanced Research Institute, Chinese Academy of Sciences, China
FA-1:L10 How Subsurface Carbon Affects Hydrogen Interactions at Transition Metal Electrodes
R. LIPIN, M. VANDICHEL, School of Chemical Sciences and Chemical Engineering, Bernal Institute, University of Limerick, Limerick, Republic of Ireland
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
FA-1:IL12 Discovering Stable MOFs for Gas Capture with Machine Learning
H.J. KULIK, Departments of Chemical Engineering and Chemistry, Massachusetts Institute of Technology, Cambridge, MA, USA
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
FA-2 Advanced characterization of energy materials
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
FA-2:IL15 Critical Interface Phenomena in Nanostructured Materials for Thermoelectric Devices
D. NARDUCCI, University of Milano Bicocca, Dept. Materials Science, Milan, Italy
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
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
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
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
FA-2:L20 Metal-Free Dual-Functional MgO(111) Nanosheets for Direct CO2 Capture and CO Production
SHIH-YUAN CHEN, National Institute of Advanced Industrial Science and Technology (AIST), Energy Catalyst Technology Group, Energy Process Research Institute (EPRI), Tsukuba, Ibaraki, Japan
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
FA-2:IL22 Robust Spin-triplet Superconductivity in Actinide UTe2
J. PAGLIONE, University of Maryland, College Park, MD, USA
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
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
FA-3 Data science and artificial intelligence for materials development
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
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
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
FA-3:L28 ML-DFT Design of Novel Proton-conducting High-entropic Perovskite Electrolytes
M.V. BARP, J.S. VECINO-MANTILLA, L.G. ZANDAVALLI, E. GALLO, M. LO FARO, Institute of Advanced Energy Technologies (ITAE) of the Italian National Research Council (CNR), Messina, ME, Italy
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
FA-3:IL30