Meetings & Events

 

2013 MRS Fall Meeting Logo2013 MRS Fall Meeting & Exhibit

December 1-6, 2013 | Boston
Meeting Chairs: Charles Black, Elisabetta Comini, Gitti Frey, Kristi Kiick, Loucas Tsakalakos

Symposium NN : Strategies and Techniques to Accelerate Inorganic Materials Innovation

2013-12-02   Show All Abstracts

Symposium Organizers

John Perkins, National Renewable Energy Laboratory
Stefano Curtarolo, Duke University
Jason Hattrick-Simpers, University of South Carolina
Isao Tanaka, Kyoto University

Symposium Support

Bruker AXS, Inc.
The Center for Inverse Design, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science
CSIRO
National Institute of Standards and Technology (NIST)
National Renewable Energy Laboratory
NN3: Synthesis: A Must for Materials Discovery
Session Chairs
Jason Hattrick-Simpers
Monday PM, December 02, 2013
Hynes, Level 1, Room 109

2:30 AM - *NN3.01
Fabrication and Characterization of Thin Film Materials Libraries for the Development of New Materials

Alfred Ludwig 1

1Ruhr-Universitamp;#228;t Bochum Bochum Germany

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3:00 AM - NN3.02
Engineering the Architectural Diversity of Heterogeneous Metallic Nanocrystals

Yue Yu 1 Qingbo Zhang 1 Jianping Xie 1 Jim Yang Lee 1

1National University of Singapore Singapore Singapore

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3:15 AM - NN3.03
Materials Exploration under 200MPa

Kenjiro Fujimoto 1 Hiroki Morita 1 Yuki Yamaguchi 1 Shigeru Ito 1

1Tokyo University of Science Noda Japan

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3:30 AM -
Break

NN4: Data and Characterization for Materials Discovery
Session Chairs
Isao Tanaka
Monday PM, December 02, 2013
Hynes, Level 1, Room 109

4:00 AM - *NN4.01
Machine Learning Algorithms for High Throughput Analysis of Combinatorial Library Data

Gilad Kusne 1 2 Tieren Gao 2 Christian Long 1 Ichiro Takeuchi 2 Apurva Mehta 4 Matthew Kramer 3

1National Institute of Standards and Technology Gaithersburg USA2University of Maryland College Park USA3Ames Lab Ames USA4SLAC Menlo Park USA

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4:30 AM - NN4.02
Using a Non-Monochromatic Microbeam for Serial Snapshot Crystallography

Catherine Dejoie 1 2 Lynne B. McCusker 1 Christian Baerlocher 1 Rafael Abela 2 Bruce Patterson 2 Martin Kunz 3 Nobumichi Tamura 3

1ETH Zurich Zurich Switzerland2Paul Scherrer Institut Villigen Switzerland3Lawrence Berkeley National Lab. Berkeley USA

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4:45 AM - NN4.03
An Experimental and Theoretical Examination of Systematic Ligand-Induced Disorder in 1-2 nm Au Nanoparticle Catalysts

David F. Yancey 1 2 Samuel T. Chill 1 3 Liang Zhang 1 3 Rachel M. Anderson 1 2 Anatoly I. Frenkel 4 Graeme Henkelman 1 3 Richard M. Crooks 1 2

1University of Texas at Austin Austin USA2University of Texas at Austin Austin USA3University of Texas at Austin Austin USA4Yeshiva University New York USA

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5:00 AM - NN4.04
Screening of Structures in Highly Fluorinated Anatase TiO2 by Combined Classical/Ab Initio Simulations

Dario Corradini 1 Mathieu Salanne 2 Damien Dambournet 2

1UPMC Univ Paris 06 and CNRS Paris France2UPMC Univ Paris 06 Paris France

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5:15 AM - NN4.05
High-throughput Experimental Tools for the Combinatorial Evaluation of Thermochromic Phase Transitions in VO2-Based Materials

S. C. Barron 1 J. Gorham 1 M. P. Patel 1 M. L. Green 1

1National Institute of Standards and Technology Gaithersburg USA

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5:30 AM - NN4.06
Gold and Iron Based Ultramicroelectrode (UME) Arrays: A Novel Route for Generation of SERS in Non-Aqueous Media

Rajashree Chakravarti 1 Brian N. Patrick 1 Thomas M. Devine 1

1University of California, Berkeley Berkeley USA

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NN1: Materials by Design
Session Chairs
John Perkins
Monday AM, December 02, 2013
Hynes, Level 1, Room 109

9:30 AM - *NN1.01
Overcoming Obstacles in Materials by Design

Alex Zunger 1

1University of Colorado, Boulder Boulder USA

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10:00 AM - *NN1.02
Integrated Materials Discovery Engine

Ichiro Takeuchi 1

1University of Maryland College Park USA

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10:30 AM - *NN1.03
The Materials Project for Accelerated Materials Understanding and Design

Kristin Persson 1

1Lawrence Berkeley National Laboratory Berkeley USA

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11:00 AM -
Break

NN2: Theory for Materials by Design
Session Chairs
Stefano Curtarolo
Monday AM, December 02, 2013
Hynes, Level 1, Room 109

11:30 AM - *NN2.01
Theory and Computations as Enablers for Accelerated Materials Innovation

Vladan Stevanovic 1 2

1Colorado School of Mines Golden USA2National Renewable Energy Laboratory Golden USA

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12:00 PM - NN2.02
Ionization Potentials and Band Offsets in Chalcopyrite and Zincblende Semiconductors: Detailed Analysis for Efficient Screening

Yoyo Hinuma 1 Fumiyasu Oba 1 2 Yu Kumagai 1 Isao Tanaka 1 3

1Kyoto University Kyoto Japan2Tokyo Institute of Technology Yokohama Japan3Japan Fine Ceramics Center Nagoya Japan

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12:15 PM - NN2.03
Accurate GGA+U Based Thermochemistry via Extracting Valence-Dependent Hubbard-U from Experimental Reaction Energies

Muratahan Aykol 1 Chris Wolverton 1

1Northwestern University Evanston USA

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12:30 PM - *NN2.04
Towards High-Throughput Computing of More Difficult Properties: Ionic Diffusion

Gerbrand Ceder 1 Will Richards 1 Shyue Ping Ong 1

1Massachusetts Institute of Technology Cambridge USA

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2013-12-03   Show All Abstracts

Symposium Organizers

John Perkins, National Renewable Energy Laboratory
Stefano Curtarolo, Duke University
Jason Hattrick-Simpers, University of South Carolina
Isao Tanaka, Kyoto University

Symposium Support

Bruker AXS, Inc.
The Center for Inverse Design, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science
CSIRO
National Institute of Standards and Technology (NIST)
National Renewable Energy Laboratory
NN7: High-Throughput Experimentation for Materials Development amp; Discovery
Session Chairs
Ichiro Takeuchi
Tuesday PM, December 03, 2013
Hynes, Level 1, Room 109

2:30 AM - *NN7.01
Combinatorial Strategy for Accelerated Development of Novel Inorganic Thin Film Photovoltaic Materials and Devices

Andriy Zakutayev 1

1National Renewable Energy Laboratory Denver USA

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3:00 AM - *NN7.02
Enabling Solar Fuels Technology with High Throughput Experimentation

John Gregoire 1 J. A. Haber 1 C. Xiang 1 S. Mitrovic 1 S. Suram 1 P. F. Newhouse 1 E. Soedarmadji 1 M. Marcin 1 K. Kan 1 E. W. Cornell 2 J. Jin 2

1California Tech Pasadena USA2Lawrence Berkeley National Laboratory Berkeley USA

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3:30 AM - NN7.03
A Semi-Empirical Model for Tilted-Gun, Planar Magnetron Sputtering with Chimney Shadowing

Jonathan Kenneth Bunn 1 Christopher Jason Metting 2 Jason Ryan Hattrick-Simpers 1

1Univerisity of South Carolina Columbia USA2AccuStrata College Park USA

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3:45 AM - NN7.04
Combinatorial Optimization of Nitrogen Chemical Potential in the Growth of Copper Nitride

Christopher M. Caskey 1 2 Angela Fioretti 1 2 Ryan Richards 2 David Ginley 1 Andriy Zakutayev 1

1National Renewable Energy Laboratory Golden USA2Colorado School of Mines Golden USA

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4:00 AM -
Break

NN8: Materials Design in Multicomponents Systems
Session Chairs
Vladan Stevanovic
Tuesday PM, December 03, 2013
Hynes, Level 1, Room 109

4:30 AM - NN8.01
Design of Tetrahedral MnO Alloys

Stephan Lany 1 Haowei Peng 1 Paul F. Ndione 1 Andriy Zakutayev 1 David Ginley 1

1National Renewable Energy Laboratory Golden USA

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4:45 AM - *NN8.02
Building Thermodynamic Models Made Easy: A Bayesian Compressing Sensing Approach to Automatically Cluster-Expanding 1500 Alloy Systems

Gus L. W. Hart 1 Conrad W. Rosenbrock 1 Lance J. Nelson 1 Fei Zhou 2 Vidvuds Ozolins 2

1Brigham Young University Provo USA2University of California Los Angelos Los Angelos USA

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5:15 AM - NN8.03
Cluster Expansion Method of Multicomponent Systems with Controlled Accuracy

Atsuto Seko 1 Isao Tanaka 1 2

1Kyoto University Kyoto Japan2Japan Fine Ceramics Center Nagoya Japan

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5:30 AM - NN8.04
A Combined Experimental and Computational Approach for Nanostructured Materials with Optimized Properties

Ibrahim Guven 1 2 Pierre Lucas 1 2 Elena Petracovschi 3 Laurent Calvez 3 2 Jean-Pierre Guin 4

1University of Arizona Tucson USA2University of Arizona Tucson USA3Universitamp;#233; de Rennes 1 Rennes France4CNRS LARMAUR Rennes France

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NN9: Poster Session: Enabling Materials by Design
Session Chairs
John Perkins
Tuesday PM, December 03, 2013
Hynes, Level 1, Hall B

9:00 AM - NN9.01
Tri-Axial Magnetic Alignment and Rare-Earth-Dependent Tri-Axial Magnetic Anisotropies in Reba2Cu4O8 Cuprate Superconductors

Momoko Yamaki 1 Mamoru Furuta 1 Toshiya Doi 2 Jun-ichi Shimoyama 3 Shigeru Horii 2

1Kochi University of Technology Kochi Japan2Kyoto University Kyoto Japan3The University of Tokyo Bunkyo Japan

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9:00 AM - NN9.03
Investigation of Oxygen Diffusion in Nickel through First-Principles and Large-Scale Computational Techniques

Huazhi Fang 1 Shunli Shang 1 Zi-Kui Liu 1 Dominic Alfonso 2 Yun Kyung Shin 3 Adri van Duin 3 Yinkai Lei 4 Guofeng Wang 4

1Pennsylvania State University University Park USA2U.S. Department of Energy Pittsburgh USA3Pennsylvania State University University Park USA4University of Pittsburgh Pittsburgh USA

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9:00 AM - NN9.04
Applications of Shaped Femtosecond near-IR Laser Irradiation in the Generation of Metal Nanoparticles

Behzad Tangeysh 1 Katharine Moore Tibbetts 1 2 Johanan H. Odhner 1 2 Bradford B. Wayland 1 Robert J. Levis 1 2

1Temple university philadelphia USA2Temple university philadelphia USA

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9:00 AM - NN9.05
Crystal Growth and Characterization of YAG Crystals for Scintillator Application

Katherine E Colbaugh 1 James D. McGuffin-Cawley 1 Prasanna Balachandran 2 Scott Broderick 2 Krishna Rajan 2

1Case Western Reserve University Cleveland Heights USA2Iowa State University Ames USA

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9:00 AM - NN9.06
The Random Porous Structure and Properties of Aluminum Foams

John Acker 1 Max Larner 2 Lilian P. Davila 2

1University of California Merced Merced USA2University of California Merced Merced USA

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9:00 AM - NN9.07
Understanding Mechanical Properties of Sandwich Structures Using Experiments and Finite Element Method Analysis

Sandra Diaz 1 Lilian P. Davila 1

1University of California Merced Merced USA

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9:00 AM - NN9.08
Comprehensive Examination of Dopants in BaTiO3: From First Principles and Machine Learning

Chenchen Wang 1 Vinit Sharma 1 Rampi Ramprasad 1

1University of Connecticut Vernon Rockville USA

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9:00 AM - NN9.09
Contribution of Entropy and Enthalpy Effect on Initial Reaction of Atomic Layer Deposition

Ji-Su Kim 1 Jin-Hoon Yang 1 Yong-Chan Jeong 1 Yeong-Cheol Kim 1

1Korea University of Technology and Education Cheonan Republic of Korea

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9:00 AM - NN9.10
Resonant Elastic X-Ray Diffraction Measurements Confirm Design Principles for P-type Doping in A2BO4 Spinels

Paul F. Ndione 1 Yezhou Shi 2 Vladan Stevanovic 1 Andriy Zakutayev 1 Stephan Lany 1 Philip A. Parilla 1 John D. Perkins 1 Joseph J. Berry 1 David S. Ginley 1 Michael F. Toney 2

1National Renewable Energy Laboratory Golden USA2SLAC National Accelerator Laboratory Menlo Park USA

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9:00 AM - NN9.11
Rational Design of Experiments for the Synthesis of Nanoparticles

David Chandler 1 Cun Wen 1 Jason Hattrick-Simpers 1 Jochen Latuerbach 1

1The University of South Carolina Columbia USA

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9:00 AM - NN9.12
Stabilization of Metastable GaFeO3-Type Al1-xFexO3 Thin Films under Ambient Pressure

Yousuke Hamasaki 1 Takao Shimizu 1 Hiroki Taniguchi 1 Tomoyasu Taniyama 1 Mitsuru Itoh 1

1Tokyo Institute of Technology Nagatsuta Japan

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9:00 AM - NN9.13
Surface Reactivity of Gold Nanorods

Hang Hu 1 Linda Reven 2 Alejandro D Rey 1

1McGill University Montreal Canada2McGill University Montreal Canada

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NN5: First Principles Theory for Materials Discovery I
Session Chairs
Gerbrand Ceder
Tuesday AM, December 03, 2013
Hynes, Level 1, Room 109

9:30 AM - *NN5.01
Recent Advances in First Principles Theory for High-Throughput Materials Discovery and Development

Marco Buongiorno Nardelli 1

1University of North Texas Denton USA

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10:00 AM - NN5.02
Materials Discovery Using the Ab Initio Random Structure Searching Method

Georg Schusteritsch 1 Chris J. Pickard 1

1University College London London United Kingdom

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10:15 AM - NN5.03
Modeling Paramagnetic Materials at High Temperature Using First-Principles Supercell Techniques: Free Energy, Phase Stability and Magnetic Exchange Interactions

Bjoern Alling 1 Alex Lindmaa 1 Nina Shulumba 1 Elham Mozafari 1 Peter Steneteg 1 Olle Hellman 1 Igor A Abrikosov 1

1Linkamp;#246;ping University Linkamp;#246;ping Sweden

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10:30 AM - *NN5.04
An Integrated All-Electron Path to Theory-Driven Materials Development

Volker Blum 1

1Fritz Haber Institute Berlin Germany

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11:00 AM -
Break

NN6: First Principles Theory for Materials Discovery II
Session Chairs
Gus Hart
Tuesday AM, December 03, 2013
Hynes, Level 1, Room 109

11:30 AM - *NN6.01
Point Defects in Oxide and Nitride Semiconductors: Understanding and Prediction toward Material Screening

Fumiyasu Oba 1 2

1Kyoto University Kyoto Japan2Tokyo Institute of Technology Yokohama Japan

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12:00 PM - NN6.02
Mechanical Properties of Dilute Si In Fe-Si Alloy: An Integrated Study Based on First Principles

Ying Chen 1 Arkapol Saengdeejing 1 Ken Suzuki 1 Hideo Miura 1 Tetsuo Mohri 2

1Tohoku University Sendai Japan2Tohoku University Sendai Japan

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12:15 PM - NN6.03
Calculation of Impurity Diffusion Coefficients in Mg Using First-Principles Methods

Bi-Cheng Zhou 1 ShunLi Shang 1 Yi Wang 1 Zi-Kui Liu 1

1Penn State University State College USA

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12:30 PM - NN6.04
High Throughput First-Principles Screening for Nanostructured Rocksalt Alloys

Jeff W. Doak 1 Scott Kirklin 1 C. Wolverton 1

1Northwestern University Evanston USA

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12:45 PM - NN6.05
Noncentrosymmetry Induced by Oxygen Octahedral Rotation in Layered Perovskite Naretio4

Hirofumi Akamatsu 1 Koji Fujita 2 Toshihiro Kuge 2 Arnab Sen Gupta 1 Greg Stone 1 Atsushi Togo 3 Isao Tanaka 3 Venkatraman Gopalan 1 Katsuhisa Tanaka 2

1Pennsylvania State University University Park USA2Kyoto University Kyoto Japan3Kyoto University Kyoto Japan

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2013-12-04   Show All Abstracts

Symposium Organizers

John Perkins, National Renewable Energy Laboratory
Stefano Curtarolo, Duke University
Jason Hattrick-Simpers, University of South Carolina
Isao Tanaka, Kyoto University

Symposium Support

Bruker AXS, Inc.
The Center for Inverse Design, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science
CSIRO
National Institute of Standards and Technology (NIST)
National Renewable Energy Laboratory
NN12: Theory and Computation for Materials Design
Session Chairs
Marco Buongiorno Nardelli
Wednesday PM, December 04, 2013
Hynes, Level 1, Room 109

2:30 AM - *NN12.01
Accelerated Discovery of High-Performance Magnets

Stefano Sanvito 1

1Trinity College Dublin 2 Ireland

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3:00 AM - NN12.02
Accelerated Computational Materials Discovery with the Open-Source AiiDA Platform

Boris Kozinsky 1 Giovanni Pizzi 2 Andrea Cepellotti 2 Riccardo Sabatini 2 Nicola Marzari 2

1Bosch Research Cambridge USA2EPFL Lausanne Switzerland

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3:15 AM - NN12.03
A Computational Method for Materials Design of New Interfaces

Jakub W. Kaminski 1 Christian Ratsch 1 2 Sadasivan Shankar 3

1University of California Los Angeles Los Angeles USA2University of California, Los Angeles Los Angeles USA3Intel Corporation Santa Clara USA

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NN10: Machine Learning for Materials Discovery
Session Chairs
Kristin Persson
Wednesday AM, December 04, 2013
Hynes, Level 1, Room 109

9:30 AM - *NN10.01
Optimizing Computationally Costly Material Properties with Data Mining Methods: Finding Half Heuslers with Low Lattice Thermal Conductivities

Jesus Carrete Montana 1 Wu Li 1 Natalio Mingo 1 Shidong Wang 2 Stefano Curtarolo 2

1CEA Grenoble France2Duke University Durham USA

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