Symposium TC07 : Design, Control and Advanced Characterization of Functional Defects in Materials

2017-11-27   Show All Abstracts

Symposium Organizers

Hua Zhou, Argonne National Laboratory
Panchapakesan Ganesh, Oak Ridge National Laboratory
Anna Kimmel, University College London
Dong Su, Brookhaven National Laboratory

Symposium Support

Argonne National Laboratory, Advanced Photon Source
TC07.01: Functional Defects by Design for Energy Storage and Harvest I
Session Chairs
Panchapakesan Ganesh
Anna Kimmel
Monday AM, November 27, 2017
Hynes, Level 2, Room 207

8:00 AM - *TC07.01.01
Like People, Solids are Imperfect—Probing Defects in Battery Materials and Perovskite Solar Cells

Saiful Islam 1
1 , University of Bath, Bath United Kingdom

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8:30 AM - *TC07.01.02
Functional Defects in Battery Electrodes

Chris Van de Walle 1
1 , University of California, Santa Barbara, Santa Barbara, California, United States

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9:00 AM - TC07.01.03
Mechanistic Studies of FeS|P Electrocatalysts Using Synchrotron X-Ray Spectroscopy and Scattering

Zhenxing Feng 1 , Maoyu Wang 1 , Binghong Han 2 , Zishan Wu 3 , Hailiang Wang 3
1 School of Chemical, Biological, and Environmental Engineering, Oregon State University, Corvallis, Oregon, United States, 2 Chemical Science and Engineering Division, Argonne National Laboratory, Lemont, Illinois, United States, 3 Department of Chemistry, Yale University, West Haven, Connecticut, United States

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9:15 AM - TC07.01.04
Conceptual Design of the Functional Defects and Dopants in Carbon-Based Nanomaterials

Rodion Belosludov 1 , Victor Nemykin 2
1 , Tohoku University, Sendai Japan, 2 Department of Chemistry , University of Manitoba, Winnipeg, Manitoba, Canada

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9:30 AM - TC07.01.05
Density Functional Study of Impurity States in Mg2Si Doped with Li, Na and Ag

Takafumi Ogawa 1 , Ayako Konishi 1 , Akihide Kuwabara 1 2
1 , Japan Fine Ceramics Center, Nagoya Japan, 2 , National Institute for Materials Science, Tsukuba Japan

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9:45 AM -
BREAK

10:15 AM - *TC07.01.06
Towards a Framework for Modelling Ionic Diffusivity in Disordered Alloys—Application to Mixed Conducting Perovskites

Namhoon Kim 1 , Bin Ouyang 1 , Nicola Perry 2 , Elif Ertekin 1
1 , University of Illinois at Urbana-Champaign, Urbana, Illinois, United States, 2 , International Institute for Carbon Neutral Energy Research , Kyushu Japan

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10:45 AM - TC07.01.08
Defect-Mediated Mechanics in Non-Stoichiometric Oxide Films—Simulation and Experiment

Jessica Swallow 1 , Mostafa Youssef 1 , Krystyn Van Vliet 1
1 , Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

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11:00 AM - TC07.01.09
Considering Fast Electron/Cation Coupled Transport within Inorganic Ionic Matrices

Paul Smith 1 , Kenneth Takeuchi 1 , Esther Takeuchi 1 2 , Amy Marschilok 1
1 , Stony Brook University, Stony Brook, New York, United States, 2 , Brookhaven National Laboratory, Upton, New York, United States

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11:15 AM - TC07.01.10
Defect Genome in Cubic Perovskites—A Case Study for Proton Conducting Fuel Cell Application

Janakiraman Balachandran 1 , Panchapakesan Ganesh 1
1 , Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

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TC07.02: Understanding Defects in Energy Materials by Versatile In Situ Probes
Session Chairs
Marina Leite
Hua Zhou
Monday PM, November 27, 2017
Hynes, Level 2, Room 207

1:30 PM - *TC07.02.01
X-Ray Studies of Oxygen Vacancy Behavior in Complex Oxide Heterostructures

Dillon Fong 1 , Huajun Liu 2
1 Materials Science Division, Argonne National Laboratory, Lemont, Illinois, United States, 2 , Institute of Materials Research and Engineering, Agency for Science, Technology and Research (A*STAR), Singapore Singapore

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2:00 PM - TC07.02.02
Control of Oxygen Vacancy Ordering of Strontium Cobaltites via Molecular Beam Epitaxy

Tassie Andersen 1 , Seyoung Cook 1 , Gang Wan 2 , Hawoong Hong 2 , Laurence Marks 1 , Dillon Fong 2
1 , Northwestern University, Evanston, Illinois, United States, 2 , Argonne National Laboratory, Lemont, Illinois, United States

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2:15 PM - TC07.02.03
Exsolution of Highly Active Catalysts—Uncovering the Relationship between Parent Oxide Chemistry and Catalyst Performance

Jiayue Wang 1 , Bilge Yildiz 1 , Alexander Opitz 1 2
1 , Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 2 Institute of Chemical Technologies and Analytics, Vienna University of Technology, Vienna Austria

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2:30 PM - TC07.02.04
Probing the Surface Chemistry of Oxide Electrodes at Controlled Oxygen Activity in a UHV-Based XPS Analyser

Andreas Nenning 1 2 3 , Jurgen Fleig 2
1 , Massachusetts Institute of Technology, Cambridge, MA, Austria, 2 Department of Chemical Technologies and Analytics, TU Vienna, Vienna Austria, 3 Department of Materials, ETH Zürich, Zurich Switzerland

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2:45 PM - TC07.02.05
Detection of the Onset of Plasticity in Micro-Crystals—In Situ Deformation of InSb Micro-Pillars under Synchrotron Coherent X-Ray Nanobeam

Ludovic Thilly 1 , Vincent Jacques 2 , Christoph Kirchlechner 3
1 , Institut Pprime, Futuroscope France, 2 , LPS, Orsay France, 3 , Max-Planck-Inst, Düsseldorf Germany

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3:00 PM -
BREAK

3:30 PM -
OPEN DISCUSSION

3:45 PM - TC07.02.06
In Situ Spectroscopic Characterization of Oxygen-Induced Defects at the Graphene Oxide/Perovskite Interfaces

Muge Acik 1 , In Kee Park 2 , Geunsik Lee 2 , Richard Rosenberg 3
1 Center for Nanoscale Materials, Argonne National Laboratory, Lemont, Illinois, United States, 2 Department of Chemistry, Ulsan National Institute of Science and Technology (UNIST), Ulsan Korea (the Republic of), 3 Advanced Photon Source, X-Ray Science Division, Argonne National Laboratory, Lemont, Illinois, United States

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4:00 PM - TC07.02.07
Correlation of Defect Property and Electric Transport Properties of Metal Oxide Electrodes and Solid Electrolytes

Artur Braun 1
1 , Empa-Swiss Federal Laboratories for Materials Science and Technology, Duebendorf Switzerland

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4:15 PM - TC07.02.08
In Situ Characterization of Polycrystalline Solar Cell Absorbers—Performance at the Nanoscale under Operating Conditions

Michael Stuckelberger 1 , Bradley West 1 , Tara Nietzold 1 , Barry Lai 2 , Jorg Maser 2 , Mariana Bertoni 1
1 , Arizona State University, Tempe, Arizona, United States, 2 , Argonne National Laboratory, Argonne, Illinois, United States

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4:30 PM - TC07.02.09
Superfast Transient Absorption Imaging of Grain Boundary and Nano-Defects in Graphene

Kai-Chih Huang 1 2 , Jeremy McCall 1 , Pu Wang 1 2 , Chien-Sheng Liao 1 2 , Gregory Eakins 1 , Chen Yang 1 2 , Ji-Xin Cheng 1 2
1 , Purdue University, West Lafayette , Indiana, United States, 2 , Boston University, Boston , Massachusetts, United States

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4:45 PM - TC07.02.10
Studying Break-In Phenomena in Lithium-Ion Batteries through In Operando Acoustic and Impedance Measurements

Thomas Hodson 1 2 , Kevin Knehr 1 2 , Daniel Steingart 1 2
1 MAE, Princeton University, Princeton, New Jersey, United States, 2 ACEE, Princeton University, Princeton, New Jersey, United States

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2017-11-28   Show All Abstracts

Symposium Organizers

Hua Zhou, Argonne National Laboratory
Panchapakesan Ganesh, Oak Ridge National Laboratory
Anna Kimmel, University College London
Dong Su, Brookhaven National Laboratory

Symposium Support

Argonne National Laboratory, Advanced Photon Source
TC07.03: Functional Defects by Design for Energy Storage and Harvest II
Session Chairs
Panchapakesan Ganesh
Anna Kimmel
Tuesday AM, November 28, 2017
Hynes, Level 2, Room 207

8:00 AM - *TC07.03.01
Energy Materials by Computational Design—Defects, Disorder and Heterostructural Alloys

Stephan Lany 1
1 , National Renewable Energy Laboratory, Lakewood, Colorado, United States

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8:30 AM - TC07.03.02
Thermodynamics of Defects and Impurities in ZnSnN2

Jie Pan 1 , Elisabetta Arca 1 , John Perkins 1 , Andriy Zakutayev 1 , Stephan Lany 1
1 , National Renewable Energy Laboratory, Golden, Colorado, United States

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8:45 AM - TC07.03.03
Toward Quantitative Metrics to Screen for Defect Tolerance in Novel Semiconducting Materials

Rachel Kurchin 1 , Prashun Gorai 2 3 , Anuj Goyal 2 3 , Tonio Buonassisi 1 , Vladan Stevanovic 3 2
1 , MIT, Cambridge, Massachusetts, United States, 2 , National Renewable Energy Laboratory, Golden, Colorado, United States, 3 , Colorado School of Mines, Golden, Colorado, United States

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9:00 AM - *TC07.03.04
Oxygen Off-Stoichiometry and Defect Entropies in Solar Thermochemical Water Splitting Materials

Christopher Wolverton 1
1 Department and Materials Science and Engineering, Northwestern University, Evanston, Illinois, United States

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9:30 AM - TC07.03.05
Defect Screening of Complex Oxides for high ZT Thermoelectrics

Alex Ganose 1 2 , W. Winnie Leung 1 , Adam Jackson 1 , R. Palgrave 1 , David Scanlon 1 2
1 , University College London, London United Kingdom, 2 , Diamond Light Source, Didcot United Kingdom

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9:45 AM -
BREAK

TC07.04: Defects in Semiconductors for Light Harvest
Session Chairs
Monica Burriel
Annamaria Petrozza
Tuesday AM, November 28, 2017
Hynes, Level 2, Room 207

10:15 AM - *TC07.04.01
Mitigating Defect-Induced Band Tailing in Kesterites

Talia Gershon 1 , Yun Seog Lee 1 , Priscilla Antunez 1 , Douglas Bishop 1 , Oki Gunawan 1 , Tayfun Gokmen 1 , Richard Haight 1
1 , IBM T.J. Watson Research Center, Yorktown Heights, New York, United States

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10:45 AM - *TC07.04.02
Functional and Dysfunctional Defects and Doping: The Good, the Bad and the Ugly

Alex Zunger 1
1 Renewable and Sustainable Energy Institute, University of Colorado at Boulder, Boulder, Colorado, United States

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11:15 AM - TC07.04.03
Cation Off-Stoichiometry in Wurtzite-Based Ternary Nitrides

Elisabetta Arca 1 , Stephan Lany 1 , John Perkins 1 , Aaron Holder 1 , Wenhao Sun 3 2 , John Mangum 4 , Gerbrand Ceder 3 2 , Brian Gorman 4 , Glenn Teeter 1 , Adele Tamboli 1 4 , Andriy Zakutayev 1
1 , National Renewable Energy Laboratory, Golden, Colorado, United States, 3 , University of California, Berkeley, Berkeley, Colorado, United States, 2 , Lawrence Berkeley National Laboratory, Berkeley, California, United States, 4 , Colorado School of Mines, Golden, Colorado, United States

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11:30 AM - TC07.04.04
Towards P-Type Doping of Metal-Oxide Semiconductors

Fernando Sabino 1 , Anderson Janotti 1
1 , University of Delaware, Newark, Delaware, United States

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11:45 AM - TC07.04.05
Au Hyperdoped Si—High Sub-Band Gap Absorption Aided by Au-Defect Complexes

Wenjie Yang 1 , Naheed Ferdous 2 , Quentin Hudspeth 3 , Philippe Chow 3 , Jeffrey Warrender 3 , Elif Ertekin 2 , Jim Williams 1
1 Research School of Physics and Engineering, Australian National University, Canberra, Australian Capital Territory, Australia, 2 Department of Mechanical Science & Engineering, University of Illinois at Urbana-Champaign, Champaign, Illinois, United States, 3 Benet Laboratories, US Army ARDEC, Watervliet, New York, United States

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TC07.05: Observing and Crafting Functional Defects in Low Dimensional Materials
Session Chairs
Carmela Aruta
Yang Ren
Tuesday PM, November 28, 2017
Hynes, Level 2, Room 207

1:30 PM - *TC07.05.01
Atom by Atom Fabrication of Novel Phases and Devices via Electron Beams

Sergei Kalinin 1 , Ondrej Dyck 1 , Albina Borisevich 1 , Artem Maksov 1 , Eva Zarkadoula 1 , Stephen Jesse 1
1 , Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

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2:00 PM - *TC07.05.02
Atomic Electron Tomography—Probing 3D Structures and Material Properties at the Single-Atom Level

Jianwei Miao 1
1 Department of Physics and Astronomy and California NanoSystems Institute, University of California, Los Angeles, Los Angeles, California, United States

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2:30 PM - TC07.05.03
Tuning the Band Structure of Graphene Nanoribbons through Defect Interaction Driven Edge Patterning

Lin Du 1 , Andre Muniz 2 , Dimitrios Maroudas 1
1 Chemical Engineering, University of Massachusetts Amherst, Amherst, Massachusetts, United States, 2 Department of Chemical Engineering, Federal University of Rio Grande do Sul, Porto Alegre Brazil

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2:45 PM - TC07.05.04
Interaction of an Energetic Ar Molecular Cluster Beam with Graphene

Songkil Kim 1 , Anton Ievlev 1 , Jacek Jakowski 1 , Ivan Vlassiouk 1 , Matthew Burch 1 , Chance Brown 1 , Alex Belianinov 1 , Bobby Sumpter 1 , Stephen Jesse 1 , Olga Ovchinnikova 1
1 , Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

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3:00 PM -
BREAK

3:30 PM - TC07.05.05
Thermal Conductivity of Graphene with Irradiation-Induced Defects

Asanka Weerasinghe 1 , Ashwin Ramasubramaniam 2 , Dimitrios Maroudas 3
1 Department of Physics, University of Massachusetts Amherst, Amherst, Massachusetts, United States, 2 Department of Mechanical and Industrial Engineering, University of Massachusetts Amherst, Amherst, Massachusetts, United States, 3 Department of Chemical Engineering, University of Massachusetts Amherst, Amherst, Massachusetts, United States

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3:45 PM - TC07.05.06
Atomic Manipulation via Electron Beam—Modifying Graphene

Artem Maksov 1 2 , Ondrej Dyck 2 , Stephen Jesse 2 , Bobby Sumpter 2 , Sergei Kalinin 2
1 Bredesen Center, University of Tennessee, Knoxville, Knoxville, Tennessee, United States, 2 , Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

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4:00 PM - *TC07.05.07
Point Defects and Anelasticity in Pure and Doped Ceria

Anatoly Frenkel 2 , Olga Kraynis 1 , Ellen Wachtel 1 , Igor Lubomirsky 1
2 Materials Science and Engineering, Stony Brook University, Stony Brook, New York, United States, 1 , Weizmann Inst of Science, Rehovot Israel

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4:30 PM - TC07.05.08
Defect Engineering and Chemical Characterization of h-BN Using Functionalized AFM Cantilevers for Applications in Heterogeneous Catalytic Reactions

Yi Ding 1 , Laurene Tetard 1
1 , University of Central Florida, Orlando, Florida, United States

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4:45 PM - TC07.05.09
ZnO-Au Nanowire Based Chemical Sensors under Mixing Oxidative Gas Stream—A Mechanistic Study of Gas Detection Based on Multiple Sensing Modes

Bo Zhang 1 , Pu-Xian Gao 1
1 , University of Connecticut, Storrs, Connecticut, United States

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2017-11-29   Show All Abstracts

Symposium Organizers

Hua Zhou, Argonne National Laboratory
Panchapakesan Ganesh, Oak Ridge National Laboratory
Anna Kimmel, University College London
Dong Su, Brookhaven National Laboratory

Symposium Support

Argonne National Laboratory, Advanced Photon Source
TC07.06: Interrogating Evolving Defects in Energy Materials by Multimodality Imaging
Session Chairs
Dong Su
Hua Zhou
Wednesday AM, November 29, 2017
Hynes, Level 2, Room 207

8:00 AM - *TC07.06.01
Atomic Structures, Chemistry and Vacancies of Grain Boundaries and Surfaces in Functional Energy Materials

Yuichi Ikuhara 1 2 3
1 , University of Tokyo, Tokyo Japan, 2 , Japan Fine Ceramics Center, Nagoya Japan, 3 WPI, Tohoku University, Sendai Japan

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8:30 AM - TC07.06.02
Multi-Scale Characterization of Mechanical Properties of Thermoelectric Alloys

Matthieu Aumand 1 2 , Guillaume Amiard 2 , Ran He 1 , Zhifeng Ren 1 , Ludovic Thilly 2 , Ken White 1
1 , University of Houston, Houston, Texas, United States, 2 , University of Poitiers, Poitiers France

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8:45 AM - TC07.06.03
Elucidating the Grain Boundary Conductivity Distribution by Correlating Local Composition and Character

William Bowman 2 1 , Amith Darbal 3 , Peter Crozier 2
2 Materials Science and Engineering, Arizona State University, Tempe, Arizona, United States, 1 , Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 3 , AppFive LLC, Tempe, Arizona, United States

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9:00 AM - TC07.06.04
Identification of Intrinsic Defects of BiI3 for Photoelectronic Applications

Sung Beom Cho 1 2 , Yoon Myung 1 3 , Jaume Gazquez 4 , Parag Banerjee 1 2 , Rohan Mishra 1 2
1 Mechanical Engineering and Materials Science, Washington University in St. Louis, Saint Louis, Missouri, United States, 2 Institute of Materials Science and Engineering, Washington University in St. Louis, St. Louis, Missouri, United States, 3 Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul Korea (the Republic of), 4 , Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Catalonia Spain

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9:15 AM - TC07.06.05
Oxygen Vacancy Motions at a Fluorite-Bixbyite Interface

Xiang Gao 1 , Dongkyu Lee 1 , Ho Nyung Lee 1 , Matthew Chisholm 1
1 , Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

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9:30 AM -
BREAK

10:00 AM - *TC07.06.06
Nanoscale Functional Imaging of Materials for Energy Applications

Marina Leite 1
1 , University of Maryland, College Park, College Park, Maryland, United States

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10:30 AM - TC07.06.07
Probing Polar Domains across Phase Transitions in Ferroelectric-Like Metals Using Nonlinear Optical Imaging

Haricharan Padmanabhan 1 , Shiming Lei 1 , Zhiqiang Mao 3 , Jak Chakhalian 2 , Venkatraman Gopalan 1
1 , The Pennsylvania State University, State College, Pennsylvania, United States, 3 , Tulane University, New Orleans, Louisiana, United States, 2 , University of Arkansas–Fayetteville, Fayetteville, Arkansas, United States

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10:45 AM - TC07.06.08
Probing Localized Strain Induced by Extended and Point Defects in Solution-Derived YBa2Cu3O7-δ Nanocomposite Films

Roger Guzman 1 , Jaume Gazquez 1 , Bernat Mundet 1 , Laia Soler 1 , Júlia Jareño 1 , Juri Banchewski 1 , Mariona Coll 1 , Susagna Ricart 1 , Xavier Obradors 1 , Teresa Puig 1
1 , ICMAB-CSIC, Barcelona Spain

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11:00 AM - TC07.06.09
Atomic-Scale STEM Study of Lattice Arrangements and Structural Disorder in LiVO2

Qiang Zheng 1 , Miaofang Chi 2 , Wei Tian 3 , Jiaqiang Yan 1 , Brian Sales 1
1 , Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States, 2 , Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States, 3 , Quantum Condensed Matter Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

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11:15 AM -
OPEN DISCUSSION

11:30 AM - TC07.06.11
Reading out Molecular States—Machine Learning Approach for Analysis of Molecular Assemblies on Surfaces

Artem Maksov 1 2 , Maxim Ziatdinov 2 , Sergei Kalinin 2
1 Bredesen Center, University of Tennessee, Knoxville, Knoxville, Tennessee, United States, 2 , Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

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11:45 AM - TC07.06.12
Assessing Defects and Failure Mechanisms in Highly Doped Epitaxially Encapsulated Micro-Scale Sensors Using Micro and Nano X-Ray Computer Tomography

Lizmarie Comenencia Ortiz 1 , David Heinz 1 , Ian Flader 1 , Yunhan Chen 1 , Thomas Kenny 1
1 Mechanical Engineering, Stanford University, Stanford, California, United States

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TC07.07: Engineering and Control of Functional Defects in Energy Materials
Session Chairs
Zhenxing Feng
Talia Gershon
Wednesday PM, November 29, 2017
Hynes, Level 2, Room 207

1:30 PM - *TC07.07.01
Design of Chemically Stable Proton Conducting Ceramic Materials for Solid Oxide Cells

Enrico Traversa 1
1 , School of Energy Science and Engineering, University of Electronic Science and Technology of China (UESTC), Chengdu, Sichuan China

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2:00 PM - TC07.07.02
The Impact of Strain State on the Oxygen Defect Chemistry and Catalytic Activity for Ruddlesden-Popper Phases Oxides

Fei Li 1 , Huijun Chen 1 , Yapeng Zhang 1 , Jiao Li 1 , Chenghao Yang 1 , Jiang Liu 1 , Meilin Liu 2 , Yan Chen 1
1 , South China University of Technology, Guangzhou China, 2 , Georgia Institute of Technology, Atlanta, Georgia, United States

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2:15 PM - TC07.07.03
In Situ Control of Oxygen Defect Type and Concentration in Layered Cuprate-Based Thin Films by Electrical Bias

Chang Sub Kim 1 , Harry Tuller 1
1 , Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

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2:30 PM -
BREAK

3:30 PM - TC07.07.04
Enhanced Tungsten Oxide Photoelectrochemical Charge Transfer and Stability by Hierarchically Structure and Oxygen Deficience

Peng Chen 1 , Matthew Baldwin 1 , Prab Bandaru 1
1 , University of California, San Diego, La Jolla, California, United States

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3:45 PM - TC07.07.05
Construction of Atomic Scale Defect-Rich Semiconductors for Photocatalytic Reduction of N2 or CO2 under Ambient Condition

Songmei Sun 1
1 International Institute for Carbon-Neutral Energy Research, Kyushu University, Fukuoka Japan

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4:00 PM - *TC07.07.06
Oxygen Ion Conduction and Surface Exchange Tuned by Rare Earth Dopant Cations in Ceria Epitaxial Thin Films

Carmela Aruta 1
1 , National Research Council, Rome Italy

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4:30 PM - TC07.07.07
Elastic Properties of Thin Films of Eu-Doped Ceria via Raman Scattering, 3D Optical Profilometry and X-Ray Diffraction

Olga Kraynis 1 , Evgeniy Makagon 1 , Igor Lubomirsky 1 , Tsachi Livneh 2
1 Materials and Interfaces, Weizmann Institute of Science, Rehovot Israel, 2 Physics, Nuclear Research Center Negev, Beer Sheva Israel

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4:45 PM - TC07.07.08
Tuning Transport Properties of Nickel-Doped Zinc Oxide for Thermoelectric Applications by Microstructure Modulations

Ido Koresh 1 , Yaron Amouyal 1
1 Materials Science and Engineering, Technion, Haifa Israel

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TC07.08: Poster Session: Design, Control and Advanced Characterization of Functional Defects in Materials
Session Chairs
Wednesday PM, November 29, 2017
Hynes, Level 1, Hall B

8:00 PM - TC07.08.01
BaMoO4:Tm3+ Phosphors—Design of Persistent Luminescent Materials

Ana Paula Marques 1 , Roseli Künzel 1 , Nancy Kuniko Umisedo 2 , Renato Latini 1 , Elisabeth Yoshimura 2 , Emico Okuno 2 , L.F. Ceridório 1
1 , Universidade Federal de São Paulo, Diadema Brazil, 2 , Universidade de São Paulo, São Paulo Brazil

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8:00 PM - TC07.08.02
NIR-Photocatalytic Peptide Formation on Chiral Tungsten Oxide Nanoparticles

Mahshid Chekini 1 , Shuang Jiang 1 2 , Marisa Martinelli 3 , Nicholas Kotov 1
1 Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan, United States, 2 School of Chemical Engineering and Technology, Tianjin University, Tianjin China, 3 College of Engineering, University of Michigan, Ann Arbor, Michigan, United States

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8:00 PM - TC07.08.03
The Preparation and Ferromagnetism of Single Crystal ε-Fe3N(111) Film on SrTiO3(100) Substrate

Yaping Qi 1
1 , The University of Hong Kong, Hong Kong Hong Kong

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8:00 PM - TC07.08.04
Study of the Structural, Morphological, Photoluminescent and Photocatalytic Properties of the Ag3Mox (PO4)1-X System

Aline Trench 1 , Letícia Guerreiro da Trindade 1 , Marcelo Assis 1 , Thales Machado 1 , Clayane Carvalho Dos Santos 1 , Elson Longo 1
1 , Federal University of Sao Carlos, Sao Carlos Brazil

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8:00 PM - TC07.08.05
Localized Levels of Low-Temperature-Grown InxGa1-xAs on InP Substrates

Shunsuke Tsurisaki 1 , Yoriko Tominaga 1 , Momoko Deura 2 , Yutaka Kadoya 1
1 , Hiroshima University, Hiroshima Japan, 2 , The University of Tokyo, Tokyo Japan

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8:00 PM - TC07.08.06
Structural, Optical and Electrical Properties of Zn3N2 Films Deposited by dc or rf Magnetron Sputtering

Junjun Jia 1 , Hironori Kamijo 1 , Shin-ichi Nakamura 1 , Yuzo Shigesato 1
1 , Aoyama Gakuin University, Kanagawa Japan

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8:00 PM - TC07.08.07
Low Frequency Noise Characteristics for MoTe2 Thin Film Transistors Adopted with Hydrophobic Polymer Encapsulation

Jong Hun Hong 1 , Jae Hyun Ryu 1 , Geun Woo Baek 1 , Sung Hun Jin 1
1 , Incheon National University, Incheon Korea (the Republic of)

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8:00 PM - TC07.08.09
Electronic Structure of Polyethylene—Role of Chemical, Morphological and Interfacial Complexity

Lihua Chen 1 , Huan Tran 1 , Rampi Ramprasad 1
1 , University of Connecticut, Storrs, Connecticut, United States

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8:00 PM - TC07.08.10
Quantum Chemical Modeling and Calculation of Trap States for Electrical Breakdown Strength Enhancement of Oil Impregnated Paper

Guanghao Qu 1 , Yuanwei Zhu 1 , Daomin Min 1 , Shengtao Li 1
1 State Key Laboratory of Electrical Insulation and Power Equipment, Xi’an Jiaotong University, Xi’an China

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8:00 PM - TC07.08.11
Effect of Point Defects on the Phase Transformation of NiTi Shape Memory Alloys

Aria Mansouri Tehrani 1 , Jakoah Brgoch 1
1 Chemistry, University of Houston, Houston, Texas, United States

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8:00 PM - TC07.08.13
Persistent Photoconductivity Due to Hole-Hole Correlation in CdS with Applications to Solar Cells and Neuromorphic Computing

Han Yin 1 , Rafael Jaramillo 2
1 Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 2 Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

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8:00 PM - TC07.08.14
Local Structures and Phase Stability of Anatase TiO2 Films Prepared by Reactive Sputtering with Nb and/or N Doping

Toshihiro Okajima 1 , Junjun Jia 2 , Hiroyoshi Nishiyama 2 , Yuzo Shigesato 2
1 , Kyushu Synchrotron Light Research Center, Tosu, Saga, Japan, 2 Graduate School of Science and Engineering, Aoyama Gakuin University, Sagamihara, Kanagawa, Japan

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8:00 PM - TC07.08.16
First-Principles Investigations of Grain Boundaries in InAs

Altynbek Murat 1 , Masahiko Matsubara 1 , Enrico Bellotti 1
1 , Boston University, Boston, Massachusetts, United States

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8:00 PM - TC07.08.18
Bulk Properties of Hong-Type NASICON as Solid Electrolyte—Vacancy Formation and Ion Migration

Su Hwan Kim 1 , Dae Yeon Hwang 1 , Sang Kyu Kwak 1 , Youngsik Kim 1
1 School of Energy and Chemical Engineering, Ulsan National Institute of Science and Technology (UNIST), Ulsan Korea (the Republic of)

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2017-11-30   Show All Abstracts

Symposium Organizers

Hua Zhou, Argonne National Laboratory
Panchapakesan Ganesh, Oak Ridge National Laboratory
Anna Kimmel, University College London
Dong Su, Brookhaven National Laboratory

Symposium Support

Argonne National Laboratory, Advanced Photon Source
TC07.09: Design and Engineering Functional Defects for Electronics and Computing
Session Chairs
Ho Nyung Lee
Petro Maksymovych
Thursday AM, November 30, 2017
Hynes, Level 2, Room 207

8:00 AM - *TC07.09.01
Quantized Dislocations

Mingda Li 1 , Gang Chen 1
1 , Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

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8:30 AM - TC07.09.02
Defect-Induced Electronic Correlations in Oxide Materials

Frank Lechermann 1
1 , University of Hamburg, Hamburg Germany

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8:45 AM - TC07.09.03
Coupling of Strain and Defect Energetics in VO2 and Its Influence on Metal-Insulator Transition Characteristics

Janakiraman Balachandran 1 , Yogesh Sharma 1 , Ilkka Kylanpaa 1 , Jaron Krogel 1 , Ho Nyung Lee 1 , Paul Kent 1 , Panchapakesan Ganesh 1 , Olle Heinonen 2
1 , Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States, 2 , Argonne National Laboratory, Lemont, Illinois, United States

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9:00 AM - TC07.09.04
Local Electrical and Mechanical Control of Metal-Insulator Transition in Epitaxial Vanadium Dioxides

Yogesh Sharma 2 , Janakiraman Balachandran 2 , Changhee Sohn 2 , Liam Collins 2 , Nina Balke 2 , Panchapakesan Ganesh 2 , Olle Heinonen 1 , Ho Nyung Lee 2
2 , Oak Ridge National Laboratory, Knoxville, Tennessee, United States, 1 Materials Science Division, Argonne National Laboratory, Lemont, Illinois, United States

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9:15 AM - TC07.09.05
Defects-Modulated Elastic Strain Engineering in Nanoscale Semiconductor/VO2 Hybrids

Yiping Wang 1 , Xin Sun 1 , Toh-Ming Lu 1 , Jian Shi 1
1 , Rensselaer Polytechnic Institute, Troy, New York, United States

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9:30 AM - TC07.09.06
Dopant Cation Diffusion in Barium Titanate Using Metadynamics and Umbrella Sampling

Robyn Ward 1 , Colin Freeman 1 , Derek Sinclair 1 , John Harding 1
1 , Univ of Sheffield, Sheffield United Kingdom

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9:45 AM - TC07.09.07
Direct Observation of the Fe Impurity Levels in BaTiO3 Single Crystal by Electrical Measurement

Issei Suzuki 1 , Andreas Klein 1
1 , Technical University of Darmstadt, Darmstadt Germany

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10:00 AM -
BREAK

10:30 AM - TC07.09.08
Electronic Transport and Ferroelectric Switching in Ion-Bombarded, Defect-Engineered BiFeO3 Thin Films

Sahar Saremi 1 , Ruijuan Xu 1 , Liv Dedon 1 , Ran Gao 1 , Lane Martin 1 2
1 , University of California, Berkeley, Berkeley, California, United States, 2 , Lawrence Berkeley National Laboratory, Berkeley, California, United States

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10:45 AM - TC07.09.09
Cation-Eutectic Transition via Sublattice Melting in CuInP2S6/In4/3P2S6 van der Waals Layered Crystals

Michael Susner 1 , Marius Chyasnavichyus 2 , Alexander Puretzky 2 , Qian He 2 , Benjamin Conner 2 , Yang Ren 3 , David Cullen 2 , Panchapakesan Ganesh 2 , Petro Maksymovych 2 , Michael McGuire 2
1 , Air Force Research Laboratory, WPAFB, Ohio, United States, 2 , Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States, 3 , Argonne National Laboratory, Argonne, Illinois, United States

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11:00 AM - TC07.09.10
Extended Defects in Thin Films and Heterostructures of Complex Oxides

Peter Sushko 1 , Iffat Nayyar 1 , Steven Spurgeon 1 , Arun Devaraj 1 , Scott Chambers 1
1 , Pacific Northwest National Laboratory, Richland, Washington, United States

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11:15 AM - TC07.09.11
Tunable Metal-to-Insulator Transition in La1-xNdxNiO3 Thin Films

Ryan Desautels 1 , Amanda Huon 3 2 , John Nichols 3 , Robert Green 4 5 , Steven May 2 , George Sawatzky 4 5 , Ho Nyung Lee 3 , Michael Fitzsimmons 1
1 Quantum Condensed Matter Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States, 3 Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States, 2 Department of Materials Science, Drexel University, Philadelphia, Pennsylvania, United States, 4 Department of Physics and Astronomy, University of British Columbia, Vancouver, British Columbia, Canada, 5 Quantum Matter Institute, University of British Columbia, Vancouver, British Columbia, Canada

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11:30 AM - TC07.09.12
Study of Extended Defects in NiO Microcrystals Fabricated by a Vapor-Solid Method

María Taeño 1 , David Maestre 1 , Ana Cremades 1 , Javier Piqueras 1
1 , Univ Complutense de Madrid, Madrid Spain

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11:45 AM - TC07.09.13
Observation and Tuning of Oxygen Anion Mobility in Gd-Doped Ceria Memristive Devices

Andreas Nenning 1 2 , Rafael Schmitt 2 , Roman Korobko 2 , Jennifer Rupp 1 2
1 , Massachusetts Institute of Technology, Cambridge, MA, Austria, 2 Department of Materials, ETH Zürich, Zurich, Zurich, Switzerland

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TC07.10: Design and Engineering Functional Defects for Photonics and Optoelectronics
Session Chairs
Jian Shi
Peter Sushko
Thursday PM, November 30, 2017
Hynes, Level 2, Room 207

1:30 PM - *TC07.10.01
Understanding Defect Physics in Metal-Halide Perovskites for Optimizing Optoelectronic Devices

Annamaria Petrozza 1
1 , Fondazione Istituto Italiano di Tecnologia, Milano Italy

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2:00 PM - TC07.10.02
Design of Novel N-Type Transparent Conducting Oxides by Transition Metal Doping in In2O3

Jian Xu 1 , Jianbo Liu 1 , Shunning Li 1 , Baixin Liu 1 , Su-Huai Wei 2 , Bing Huang 2
1 School of Materials Science and Engineering, Tsinghua University, Beijing China, 2 , Beijing Computational Science Research Center, Beijing China

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2:15 PM - TC07.10.03
Ab Initio Study of the Effect of Hydrogen Centers on the Conductivity of In2O3

Amit Samanta 1 , Joel Varley 1 , Vincenzo Lordi 1
1 , Lawrence Livermore National Laboratory, Livermore, California, United States

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2:30 PM - TC07.10.04
From Narrow Gap to Ultra Wide Band Gap Systems—The End of Band Gap Problem Excuses for Defect Calculations

Peter Schultz 1 , Arthur Edwards 2 , Renee Van Ginhoven 2 , Andrew Pineda 2
1 , Sandia National Labs, Albuquerque, New Mexico, United States, 2 , Air Force Research Laboratory (AFRL), Kirtland AFB, New Mexico, United States

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2:45 PM - TC07.10.05
Thermodynamic Routes to Novel Stable and Metastable Nitrogen-Rich Nitrides

Wenhao Sun 1 2 , Aaron Holder 3 , Bernardo Orvañanos 1 , Elisabetta Arca 3 , Andriy Zakutayev 3 , Stephan Lany 3 , Gerbrand Ceder 2
1 , Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 2 Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, United States, 3 , National Renewable Energy Laboratory, Golden, Colorado, United States

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3:00 PM -
BREAK

3:30 PM - TC07.10.06
Residual Stress Depth Gradient Analysis in GaN Heterostructures

Michael Reisinger 2 , Manuel Tomberger 3 , Johannes Zechner 4 , Jozef Keckes 1 2
2 , Department of Materials Physics, Leoben Austria, 3 , Infineon Technologies Austria AG, Villach Austria, 4 , KAI Kompetenzzentrum Automobil- u. Industrieelektronik GmbH, Villach Austria, 1 , Erich Schmid Institut, Leoben Austria

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3:45 PM - TC07.10.07
Predicting Vacancy Formation Energies from Statistical Learning of Bulk Properties

Joel Varley 1 , Amit Samanta 1 , Vincenzo Lordi 1
1 , Lawrence Livermore National Laboratory, Livermore, California, United States

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4:00 PM - TC07.10.08
New Insights into Si Diffusion in III-V Semiconductor Alloys

Mardochee Reveil 1 , Hsien-Lien Huang 1 , Huang-Ta Chen 1 , Jason Liu 1 , Paulette Clancy 1
1 , Cornell University, Ithaca, New York, United States

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4:15 PM - TC07.10.09
Examining the Valence of Thermally Diffused Cerium in Lithium Silicate Glass and the Related Radiation-Induced Optical Coloration

Michael Moore 1 , Steven Zinkle 1 , Jason Hayward 1
1 , University of Tennessee, Knoxville, Tennessee, United States

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4:30 PM - TC07.10.10
Exploiting Defect Processes in Chalcogenide Glass Films for Gradient Index Optics Applications

Myungkoo Kang 1 , Andrew Swisher 2 , Alexej Pogrebnyakov 2 , Liu Liu 2 , Andrew Kirk 3 , Stephen Aiken 3 , Clara Rivero-Baleine 3 , Charmayne Smith 1 , Carlo Pantano 2 , Theresa Mayer 2 , Kathleen Richardson 1
1 , University of Central Florida, Orlando, Florida, United States, 2 , The Pennsylvania State University, University Park, Pennsylvania, United States, 3 , Lockheed Martin Corporation, Orlando, Florida, United States

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4:45 PM - TC07.10.11
Structural Characterization of Functional ZnO-InN Alloy Films

Junjun Jia 1 , Tomohiko Hara 1 , Yuzo Shigesato 1
1 , Aoyama Gakuin University, Kanagawa Japan

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