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2014 MRS Spring Meeting Logo2014 MRS Spring Meeting & Exhibit

April 21-25, 2014 | San Francisco
Meeting Chairs: Jose A. Garrido, Sergei V. Kalinin, Edson R. Leite, David Parrillo, Molly Stevens


Symposium WW : Materials by Design----Merging Advanced In-Situ Characterization with Predictive Simulation

2014-04-22   Show All Abstracts

Symposium Organizers

Eva M. Campo, Bangor University
Eva M. Campo, University of Texas at San Antonio
James Warren, National Institute of Standards and Technology
Faisal M. Alamgir, Georgia Institute of Technology
Ichiro Takeuchi, University of Maryland

Symposium Support

APL Materials
Hysitron, Inc.
WW2: Materials by Design: Predictive Modelling II
Session Chairs
Faisal M. Alamgir
Tuesday PM, April 22, 2014
Moscone West, Level 3, Room 3024

2:30 AM - *WW2.01
Accelerated Identification of Metal-Based Membranes and Getters for Hydrogen Using First-Principles Modeling

Kelly Nicholson 1 Nita Chandrasekhar 1 Rongshun Zhu 1 David Sholl 1

1Georgia Institute of Technology Atlanta USA

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3:00 AM - WW2.02
Virtual Screening of Organic Semiconductor Materials Using Quantitative Structure-Property Relationships with Topological Descriptors

H. Shaun Kwak 1 Alexander Goldberg 2 David J. Giesen 3 Thomas F. Hughes 3 Yixiang Cao 3 Woody Sherman 1 Mathew D. Halls 2

1Schrodinger, Inc. Cambridge USA2Schrodinger, Inc. San Diego USA3Schrodinger, Inc. New York USA

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3:15 AM - WW2.03
Virtual Diffraction Characterization of Alumina Atomistic Simulations

Shawn P Coleman 1 Douglas E Spearot 1 2

1University of Arkansas Fayetteville USA2University of Arkansas Fayetteville USA

Show Abstract

3:30 AM - WW2
BREAK

4:00 AM - *WW2.04
Using your Computer to Explore the Platinum Group Metal Alloys (with a Little Help from the aflowlib.org Online Library)

Stefano Curtarolo 1 Gus Hart 2 Ted Massalski 3 Ohad Levy 1

1Duke University Durham USA2BYU Provo USA3Carnegie Mellon University Pittsburth USA

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4:30 AM - WW2.05
Intergranular Films in Ceramics: Predictions Affecting Synthesis and Growth, and Identification of Competing Mechanisms

Yun Jiang 1 Stephen H. Garofalini 1

1Rutgers University Piscataway USA

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WW3: Poster Session
Session Chairs
Tuesday PM, April 22, 2014
Marriott Marquis, Yerba Buena Level, Salons 8-9

9:00 AM - WW3.03
Design of Nanostructured Selective Surfaces for Solar to Thermal Energy Conversion

Daniel L Gau 1 Ricardo Enrique Marotti 1 Federico Davoine 1 Lucia Isabel Amy 1 Enrique Ariel Dalchiele 1 Rocio Romero 2 Jose Ramon Ramos-Barrado 2 Dietmar Leinen 2 Francisco Martin 2 Santiago Botasini 3 Eduardo Mendez 3 Gonzalo Abal 1

1Facultad de Ingenieramp;#237;a, Universidad de la Repamp;#250;blica Montevideo Uruguay2Dep. de Famp;#237;sica Aplicada amp; Ing. Quamp;#237;mica, Universidad de Mamp;#225;laga. Mamp;#225;laga Spain3Instituto de Quamp;#237;mica Biolamp;#243;gica, Facultad de Ciencias, Universidad de la Repamp;#250;blica. Montevideo Uruguay

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9:00 AM - WW3.04
Experimental and Theoretical Study on the Dechlorination Mechanism of Chlorinated Organic Pollutants on the Vivianite Iron Oxide Surface

Keonghee Jeon 1 Nara Lee 2 Sungjun Bae 2 Woojin Lee 2 Hyungjun Kim 1

1KAIST Daejeon Republic of Korea2KAIST Daejeon Republic of Korea

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9:00 AM - WW3.06
Quantum Chemistry Calculations of Acrylamide Spectra

Sheng D. Chao 1

1National Taiwan University Taipei Taiwan

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WW1: Materials by Design: Predictive Modelling I
Session Chairs
Eva M. Campo
James Warren
Tuesday AM, April 22, 2014
Moscone West, Level 3, Room 3024

9:30 AM - WW1.01
Efficient Extraction of Structural and Dynamical Origins of Spectral Variations in Predictive First-Principles X-Ray Absorption Simulations

Lev Tauz 2 Arun Jandaur 2 James Wonsever 2 David Prendergast 1

1Lawrence Berkeley National Laboratory Berkeley USA2University of California Berkeley USA

Show Abstract

9:45 AM - WW1.02
High-Throughput Aqueous Phase Stability Prediction - The Pourbaix App

Sai Jayaraman 1 Kristin Persson 2 Shyue Ping Ong 3 Gerbrand Ceder 1

1Massachusetts Institute of Technology Cambridge USA2Lawrence Berkeley National Laboratory Berkeley USA3University of California, San Diego San Diego USA

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10:00 AM - *WW1.03
Similarity Functions for Datamining Compositional and Structural Relations Between Materials

Gerbrand Ceder 1 Lusann Wren Yang 1

1MIT Cambridge USA

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10:30 AM - WW1.04
Demonstration of Bayesian Inference for Parameter Estimation in Materials Research

Raghav Aggarwal 1 Youssef M. Marzouk 2 Michael J. Demkowicz 3

1Massachusetts Institute of Technology Cambridge USA2Massachusetts Institute of Technology Cambridge USA3Massachusetts Institute of Technology Cambridge USA

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10:45 AM - WW1.05
Optimal Learning with an Application to Characterizing Nano-Emulsion Stability

Kristofer Reyes 1 Si Chen 1 Maneesh Gupta 2 Nina Masters 2 Michael McAlpine 2 Warren Powell 1

1Princeton University Princeton USA2Princeton University Princeton USA

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11:00 AM - WW1
Break

11:30 AM - *WW1.06
Approaches for the Discovery and Design of New Permanent Magnets

Matthew J Kramer 1 R. T. Ott 1 K. M. Ho 1 Ichiro Takeuchi 2

1Iowa State University Ames USA2University of Maryland College Park USA

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12:00 PM - WW1.07
Predictive Modeling of Electronic and Optical Properties of Novel CuInS2 Wurtzite Phase

Stanko Tomic 1 Leo Bernasconi 2 Barry Searle 3 Nicholas Harrison 4

1University of Salford Manchester United Kingdom2STFC Rutherford Appleton Laboratory Oxford United Kingdom3STFC Daresbury Laboratory Daresbury United Kingdom4Imperial College London United Kingdom

Show Abstract

12:15 PM - WW1.08
Discovery of Recyclable Ultra-High Modulus Poly(hexahydrotriazine) Thermosets and Supramolecular Hemiaminal Networks

Jeannette M Garcia 1 Gavin O Jones 1 Kumar Virwani 1 Bryan D McCloskey 1 Hans W Horn 1 Daniel J Coady 1 Abdulmalik M Bintaleb 2 Abdullah M. S. Alabdulrahman 2 Fares Alsewailem 2 Hamid A. A. Almegren 2 James L Hedrick 1

1IBM Almaden Research Center San Jose USA2King Abdulaziz City for Science and Technology Riyadh Saudi Arabia

Show Abstract

12:30 PM - *WW1.09
Integrated Multi-Scale Modeling/Experimental Framework for Prediction and Targeted Synthesis of Meta-Stable Materials

Jonathan Kenneth Bunn 1 Benjamin Ruiz-Yi 1 Jochen Lauterbach 1 Jason Hattrick-Simpers 1

1University of South Carolina Columbia USA

Show Abstract

2014-04-23   Show All Abstracts

Symposium Organizers

Eva M. Campo, Bangor University
Eva M. Campo, University of Texas at San Antonio
James Warren, National Institute of Standards and Technology
Faisal M. Alamgir, Georgia Institute of Technology
Ichiro Takeuchi, University of Maryland

Symposium Support

APL Materials
Hysitron, Inc.
WW5: Materials by Design: High Throughput II
Session Chairs
James Warren
Wednesday PM, April 23, 2014
Moscone West, Level 3, Room 3024

2:30 AM - *WW5.01
Rapid Screening of Noble-Metal Nanocrystals by Electrospray and Electron-Diffraction Methods

Robert Whetten 1 David M. Black 1 N. Bhattarai 1 S. B. H. Bach 1 M. Jose-Yacaman 1

1The University of Texas at San Antonio San Antonio USA

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3:00 AM - WW5.02
High Throughput X-Ray Diffraction and Fluorescence on Combinatorial Libraries

Apurva Mehta 1 Douglas Van Campen 1 Chad Miller 1 Matthew J Kramer 2 John Gregoire 3 Ichiro Takeuchi 4

1SLAC National Acc. Lab Menlo Park USA2Iowa State University Ames USA3California Institute of Technology Pasadena USA4University of Maryland College Park USA

Show Abstract

3:15 AM - *WW5.03
A Novel Large Area Imaging NEXAFS Spectrometer Enabling Rapid Combinatorial Chemical and Structural Analysis

Daniel A. Fischer 1 Cherno Jaye 1 Kirk Scammon 2 Conan Weiland 3 Peter Sobol 3 Edward L. Principe 3

1Synchrotron Research, Inc. Melbourne USA2National Institute of Standards and Technology Gaithersburg USA3University of Central Florida Orlando USA

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3:45 AM - WW5.04
Physics-Based Modeling for Statistical Analysis of Microscope Image Data

Jeff Simmons 1 Stephen Bricker 4 Mary Comer 2 Craig Przybyla 3

1Air Force Research Labs Dayton USA2Purdue University West Lafayette USA3Air Force Research Labs Dayton USA4University of Dayton Dayton USA

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4:00 AM - WW5
BREAK

4:30 AM - *WW5.05
Closing the Loop: High-Throughput Structure/Property Correlation

R. Bruce van Dover 1 Carla P. Gomes 2 Darren Dale 3 Francis J. DiSalvo 4

1Cornell University Ithaca USA2Cornell University Ithaca USA3Cornell University Ithaca USA4Cornell University Ithaca USA

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5:00 AM - WW5.06
Machine Learning Applied to Data from Combinatorial Libraries

Ichiro Takeuchi 1 A. Gilad Kusne 2

1University of Maryland College Park USA2National Institute of Standards and Technology Gaithersburg USA

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5:15 AM - WW5.07
CNT Growth Kinetics via In-Situ Raman Spectroscopy

Pavel Nikolaev 1 2 Daylond Hooper 1 2 Benji Maruyama 1

1Air Force Research Laboratory Dayton USA2UES Inc Dayton USA

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5:30 AM - WW5.08
Combinatorial and Theoretical Methods for Designing Novel Dopant Compositions in Upconverting Nanocrystals

Emory Ming-Yue Chan 1

1Lawrence Berkeley National Laboratory Berkeley USA

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WW4: Materials by Design: High Throughput I
Session Chairs
Ichiro Takeuchi
Wednesday AM, April 23, 2014
Moscone West, Level 3, Room 3024

9:00 AM - WW4.01
Characterisation of Photovoltaic Absorbers for High Throughput Processing

J. Francois Guillemoles 1 Amaury Delamarre 1 Laurent Lombez 1

1CNRS Chatou France

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9:15 AM - *WW4.02
Building Connections between High-throughput First Principles Modeling and Characterization; Examples from the Materials Project and the Electrolyte Genome

Kristin Aslaug Persson 1

1LBNL Berkeley USA

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9:45 AM - WW4.03
Materials Map on Band Gap versus Dielectric Constant; Data Mining for Ideal High-K Dielectrics

Kanghoon Yim 1 Yong Youn 1 Seungwu Han 1

1Seoul National University Seoul Republic of Korea

Show Abstract

10:00 AM - *WW4.04
The Phase Stability of Perovskite Oxides: High-Throughput Space-Group Screening, Finite-Temperature Thermodynamics, and AiiDA Management

Giovanni Pizzi 1 Andrea Cepellotti 1 Marco Fornari 3 Boris Kozinsky 2 Nicola Marzari 1

1EPFL Lausanne Switzerland2Robert Bosch RTC Cambridge USA3Central Michigan University Mount Pleasant USA

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10:30 AM - WW4
BREAK

11:00 AM - *WW4.05
Applications of High Throughput Methodologies to the Materials Genome Initiative

Martin L Green 1 Sara C Barron 1 Aaron G Kusne 1

1NIST Gaithersburg USA

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11:30 AM - WW4.06
High-Throughput Computational Design of Conducting Polymers: Predictions and Rational Guidance from DFT Calculations

Bryan M. Wong 1

1Drexel University Philadelphia USA

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11:45 AM - *WW4.07
Application Performance in the Materials Science, Chemistry and Nanoscience - Perspective, Performance and Challenges

Martyn Frederick Guest 1 2 Christine Ann Kitchen 1

1Cardiff University Cardiff United Kingdom2HPC Cymru / HPC Wales Cardiff United Kingdom

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12:15 PM - WW4.08
Simulation of Strained-Heteroepitaxial Quantum Dot Formation Under the Effect of Anisotropic Surface Properties

Mert Yigit Sengul 3 Sanam Haddadian 2 Aytac Celik 1 Tarik Omer Ogurtani 2 Ersin Emre Oren 1 3

1TOBB University of Economics and Technology Ankara Turkey2Middle East Technical University Ankara Turkey3TOBB University of Economics and Technology Ankara Turkey

Show Abstract

12:30 PM - WW4.09
Inferring Grain Boundary Crystallography-Property Relations from Gallium Permeability in Aluminum

Matteo Seita 1 Christopher A Schuh 1 Michael J Demkowicz 1

1MIT Cambridge USA

Show Abstract

12:45 PM - WW4.10
Designing Crystalline Growth from Carrier Polymer Architecture in GaN Through the Polymer-Derived-Ceramic Route

Eva Campo 1 Jonathan Poplawsky 2 Idalia Ramos 3 Douglas Yates 4 Jorge Santiago 4 Laurel Leigh

1Bangor University Bangor United Kingdom2Oak Ridge National Laboratory Oak Ridge USA3University of Puerto Rico at Humacao Humacao USA4University of Pennsylvania Philadelphia USA

Show Abstract

2014-04-24   Show All Abstracts

Symposium Organizers

Eva M. Campo, Bangor University
Eva M. Campo, University of Texas at San Antonio
James Warren, National Institute of Standards and Technology
Faisal M. Alamgir, Georgia Institute of Technology
Ichiro Takeuchi, University of Maryland

Symposium Support

APL Materials
Hysitron, Inc.
WW7: Materials by Design: Advanced in situ Characterization II
Session Chairs
Eva M. Campo
Thursday PM, April 24, 2014
Moscone West, Level 3, Room 3024

2:30 AM - *WW7.01
A Multi-Beam Approach to Nano Fabrication

John Anthony Notte 1

1Carl Zeiss Microscopy Peabody USA

Show Abstract

3:00 AM - WW7.02
In-Situ Neutron Reflectivity Measurement of Polymer-Surface Interactions

Richard Sheridan 1 Sara Orski 1 Ronald Jones 2 Kathryn Beers 1

1National Institute of Science and Technology Gaithersburg USA2National Institute of Science and Technology Gaithersburg USA

Show Abstract

3:15 AM - WW7.03
Atomistic Configuration Determination via a Combination of Synchrotron Characterization, First Principles Computation, and Machine Learning

Maria K Y Chan 1

1Argonne National Laboratory Argonne USA

Show Abstract

3:30 AM - WW7
BREAK

WW8/AAA10: Joint Session: Materials by Design: Merging Advanced in situ Synchrotron Characterization with Predictive Simulation
Session Chairs
Dorota Koziej
Eva M. Campo
Thursday PM, April 24, 2014
Moscone West, Level 3, Room 3016

4:00 AM - *WW8.01/AAA10.01
Hard X-Ray Photon-In/Photon-Out Studies of the Electronic Structure of Nanoparticles

Pieter Glatzel 1

1European Synchrotron Radiation Facility Grenoble France

Show Abstract

4:30 AM - WW8.02/AAA10.02
Design of C-H Bond Activation Catalysts at the Subnanometer to Nanometer Scale: Tuning Performance via Size, Composition, Doping, Support and Assembly

Stefan Vajda 1 2

1Argonne National Laboratory Argonne USA2Yale University New Haven USA

Show Abstract

4:45 AM - WW8.03/AAA10.03
Operando X-Ray Absorption Spectroscopy of LSCF Thin Film Cathode During Its Degradation in Carbon Dioxide and Water

Samson Yuxiu Lai 1 Dong Ding 1 Mingfei Liu 1 Meilin Liu 1 Faisal M Alamgir 1

1Georgia Institute of Technology Atlanta USA

Show Abstract

5:00 AM - WW8.04/AAA10.04
In-Situ and Operando X-Ray Absorption Spectroscopy Technique for Electrolyte / Electrode Interface Characterization

Chenghao Wu 1 2 Juan J Velasco-Velez 2 Miquel Salmeron 2

1UC Berkeley Berkeley USA2Lawrence Berkeley National Laboratory Berkeley USA

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5:15 AM - WW8.05/AAA10.05
Thermo-Mechanical Behaviour of Polymer Nanocomposites Examined by In-situ near Edge X-Ray Absorption Fine Structure Spectroscopy

Allen Douglas Winter 1 Faisal Alamgir 3 Cherno Jaye 4 Daniel Fischer 4 Maria Omastova 5 Eva Campo 1 2

1Bangor University Bangor United Kingdom2University of Texas at San Antonio San Antonio USA3Georgia Institute of Technology Atlanta USA4National Institute of Standards and Technology Gaithersburg USA5Slovak Academy of Sciences Bratislava Slovakia

Show Abstract

5:30 AM - *WW8.06/AAA10.06
High Energy Resolution Spectrometry for Chemical and Materials Science

Klaus Attenkofer 1 Bruce Ravel 2

1Brookhaven National Laboratory Upton USA2NIST Upton USA

Show Abstract

WW6: Materials by Design: Advanced in situ Characterization I
Session Chairs
Ichiro Takeuchi
Thursday AM, April 24, 2014
Moscone West, Level 3, Room 3024

9:00 AM - WW6.01
Revealing Hidden Electronic Surface States by an Ab Initio Guided Design of Scanning Tunneling Spectroscopy Modes

Liverios Lymperakis 1 Phillip Weidlich 2 Michael Schnedler 2 Bruno Grandidier 3 Philipp Ebert 2 Jamp;#246;rg Neugebauer 1

1Max-Planc-Institut famp;#252;r Eisenforschung Damp;#252;sseldorf Germany2Peter Gramp;#252;nberg Institut, Forschungszentrum Jamp;#252;lich GmbH Jamp;#252;lich Germany3Institut damp;#8217;Electronique, de Microamp;#233;lectronique et de Nanotechnologie Lille France

Show Abstract

9:15 AM - *WW6.02
Imaging Single Atoms in Catalyst Reactions in-situ with Environmental (Scanning) Transmission Electron Microscopy

Pratibha L Gai 1 2 Edward D Boyes 2 3

1University of York York United Kingdom2University of York York United Kingdom3University of York York United Kingdom

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9:45 AM - WW6.03
Time-Resolved, In-Situ Cathodomuminescence from GaN Modelled Through a 2D Transistor

Eva Campo 1 Laurel Leigh 1 Milan Pophristic 2 Ian Ferguson 3 G. Slade Cargill 4

1Bangor University Bangor United Kingdom2Emcore Somerset USA3University of North Carolina Charlotte USA4Lehigh University Bethlehem USA

Show Abstract

10:00 AM - *WW6.04
In-Situ Mechanical Properties: Nano to Meso Measurements for Materials Failure

Douglas Stauffer 1 Ryan Stromberg 1 Sanjit Bhowmick 1 S. A. Syed Asif 1 Oden L Warren 1

1Hysitron, Inc. Minneapolis USA

Show Abstract

10:30 AM - WW6
BREAK

11:00 AM - WW6.05
Scanning Nanocalorimetry Combined with In-Situ X-Ray Diffraction

Joost Vlassak 1 Kechao Xiao 1 John Gregoire 1

1Harvard University Cambridge USA

Show Abstract

11:15 AM - WW6.06
Interpreting In-Situ Spectroscopy Data Using Joint Density-Functional Theory: Applications to Lithium-Ion Battery Development

Deniz Gunceler 1 T. A. Arias 1

1Cornell University Ithaca USA

Show Abstract

11:30 AM - WW6.07
Combinatorial and In-Situ Experiments Combined with First-Principles Modeling Identify Non-Equilibrium Origin of Conductivity in ZnO: Ga Transparent Conductive Oxide

Andriy Zakutayev 1 Nicola H Perry 2 Thomas O Mason 2 David S Ginley 1 Stephan Lany 1

1National Renewable Energy Laboratory Golden USA2Northwestern University Evanston USA

Show Abstract

2014-04-25   Show All Abstracts

Symposium Organizers

Eva M. Campo, Bangor University
Eva M. Campo, University of Texas at San Antonio
James Warren, National Institute of Standards and Technology
Faisal M. Alamgir, Georgia Institute of Technology
Ichiro Takeuchi, University of Maryland

Symposium Support

APL Materials
Hysitron, Inc.
WW10: Energy Materials by Design
Session Chairs
Eva M. Campo
Friday PM, April 25, 2014
Moscone West, Level 3, Room 3024

2:30 AM - *WW10.01
Computational Catalyst Search and Validation

Thomas Bligaard 1

1SLAC National Accelerator Laboratory Menlo Park USA

Show Abstract

3:00 AM - WW10.02
A Generalized Ligand-Field Theory Applied to Metal Nanoparticles: En Route to an in silico Design of Optimized Nanocatalysts

Lucy Cusinato 1 Iann C. Gerber 1 Iker del Rosal 1 Romuald Poteau 1

1LPCNO (IRSAMC, UPS/INSA/CNRS) Toulouse France

Show Abstract

3:15 AM - *WW10.03
Combination of Surface-Science Experiments, Nanotechnology Synthesis, and Theory for the Design of Selective Catalysts

Francisco Zaera 1

1University of California Riverside USA

Show Abstract

3:45 AM - WW10.04
A Novel Theoretical Probe of the SrTiO3 (001) Surface Structure under Water-Splitting Conditions

Kendra Letchworth-Weaver 1 6 Deniz Gunceler 1 6 Manuel Plaza 2 6 Joaquin Rodriguez-Lopez 3 5 6 Xin Huang 2 6 Nicole L. Ritzert 3 6 Mei Shen 5 Peter J. Y. Ko 2 6 7 Burton H. Simpson 5 Darrell G. Schlom 4 6 Hector D. Abruna 3 6 Joel D. Brock 2 6 7 T. A. Arias 1 6

1Cornell University Ithaca USA2Cornell University Ithaca USA3Cornell University Ithaca USA4Cornell University Ithaca USA5University of Illinois at Urbana-Champaign Urbana USA6Cornell University Ithaca USA7Cornell University Ithaca USA

Show Abstract

4:00 AM - WW10
BREAK

4:30 AM - WW10.05
Design of Novel Solar Thermal Fuels with High-Throughput Ab-Initio Simulations

Yun Liu 1 Jeffrey C. Grossman 1

1Massachusetts Institute of Technology Cambridge USA

Show Abstract

4:45 AM - WW10.06
Substitutional Design of Subphthalocyanine Derivatives: An Ab-Initio Study

Michael Joseph Waters 1 Guangsha Shi 1 Hossein Hashemi 1 Emmanouil Kioupakis 1 John Kieffer 1

1University of Michigan Ann Arbor USA

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5:00 AM - WW10.07
First-Principles Materials Design of High-Performing Bulk Photovoltaics with the LiNbO3 Structure

Steve Young 2 1 Fan Zheng 2 Andrew Rappe 2

1US Naval Research Laboratory Washington USA2University of Pennsylvania Philadelphia USA

Show Abstract

5:15 AM - WW10.08
In-situ Real-Time Radiographic Study of Thin Film Formation Inside Rotating Hollow Spheres

Tom Braun 1 Christopher C. Walton 1 Sung Ho Kim 1 Trevor M. Willey 1 Tony Van Buuren 1 Christopher Dawedeit 1 Marcus A. Worsley 1 Alexander A. Chernov 1 Kuang Jen Wu 1 Joe H. Satcher Jr. 1 Alex V. Hamza 1 Jamp;#252;rgen Biener 1

1Lawrence Livermore National Laboratory Livermore USA

Show Abstract

5:30 AM - WW10.09
First-Principles Investigation of Boron Incorporation into CRUD under Pressurized Water Reactor Conditions

Zsolt Rak 1 Christopher J. O'Brien 1 Donald W. Brenner 1

1North Carolina State University Raleigh USA

Show Abstract

5:45 AM - WW10.10
X-Ray Micro-Beam Characterisation of Lattice Rotations and Distortions Due to a Single Dislocation

Felix Hofmann 1 Brian Abbey 2 3 Wenjun Liu 4

1University of Oxford Oxford United Kingdom2La Trobe University Melbourne Australia3Melbourne Centre for Nanofabrication Melbourne Australia4Argonne National Laboratory Argonne USA

Show Abstract

WW9: Materials Microstructure by Design
Session Chairs
Faisal M. Alamgir
Friday AM, April 25, 2014
Moscone West, Level 3, Room 3024

9:00 AM - *WW9.01
Calphad, Materials Design and the MGI

Ursula Kattner 1

1NIST Gaithersburg USA

Show Abstract

9:30 AM - WW9.02
Conducting Cobalt Oxide Spinels: A Test Bed for Developing Materials by Design

John D. Perkins 1 A. Zakutayev 1 T. R. Paudel 1 P. F. Ndione 1 Y. Shi 4 N. H. Perry 3 V. Stevanovic 1 P. A. Parilla 1 T. O. Mason 3 M. Toney 4 A. Zunger 2 D. S. Ginley 1

1National Renewable Energy Laboratory Golden USA2University of Colorado Boulder USA3Northwestern University Evanston USA4SLAC National Accelerator Laboratory Menlo Park USA

Show Abstract

9:45 AM - WW9.03
Rapid Design and Fabrication of Damage Tolerant Hierarchical Materials

Corie Lynn Cobb 1 David Mathew Johnson 1

1Palo Alto Research Center (PARC) Palo Alto USA

Show Abstract

10:00 AM - *WW9.04
Computational Materials Science: Design and Prediction Towards Key Enabling Technologies in Horizon 2020

Marcin Sadowski 1 Anne Debaas 1

1European Commission Brussels Belgium

Show Abstract

10:30 AM - WW9
BREAK

11:00 AM - *WW9.05
Perovskite Structure Transformations In-Situ TEM and Quantitative Measurements

Arturo Ponce 1 Jesus Cantu Valle 1 Francisco Ruiz Zepeda 1 Miguel Jose Yacaman 1

1The University of Texas at San Antonio San Antonio USA

Show Abstract

11:30 AM - WW9.06
Model Based Iterative Reconstruction for Multi-Modal Electron Tomography

Lawrence F. Drummy 1 Singanallur Venkatakrishnan 2 Marc De Graef 3 Jeff Simmons 1 Charles A. Bouman 2

1Air Force Research Laboratory WPAFB USA2Purdue University West Lafeyette USA3Carnegie Mellon University Pittsburgh USA

Show Abstract

11:45 AM - WW9.07
Structure Quantification and Gestalt of Continuous Fiber Reinforced Composite Microstructures for ICME

Stephen Bricker 1 2 3 Craig Paul Przybyla 1 Jeff Simmons 1 Jennifer Pierce 1 2 Larry Zawada 1 Russell Hardie 3

1Air Force Research Laboratory Wright-Patterson AFB USA2University of Dayton Research Institute Dayton USA3University of Dayton Dayton USA

Show Abstract

12:00 PM - WW9.08
Mechanism of Preferential Adsorption of SO2 into Microporous Paddle Wheel Metal Organic Frameworks M(bdc)(ted)0.5

Kui Tan 1 Pieremanuele Canepa 2 Qihan Gong 3 Jian Liu 4 Praveen K Thallapally 4 Timo Thonhauser 3 Jing Li 2 Yves J Chabal 1

1the University of Texas at Dallas Richardson USA2Wake Forest University Winston-Salem USA3Rutgers University Piscataway USA4Pacific Northwest National Laboratory Richland USA

Show Abstract

12:15 PM - WW9.09
Investigation of Structural, Elastic, Thermal, and Electronic Response of Activated Metal Organic Framework Materials (MOF-74): A Combined Experimental and Theoretical Study

Kui Tan 1 Pieremanuele Canepa 2 Timo Thonhauser 2 Jing Li 3 Yves Chabal 1

1the University of Texas at Dallas Richardson USA2Wake Forest University Winston-Salem USA3Rutgers University Piscataway USA

Show Abstract

12:30 PM - WW9.10
Inoculation of Semiconductor Nanoparticles with Metal Atoms

Mukhles Sowwan 1 2

1Okinawa Institute of Science and Technology Onna Son Japan2Al-Quds university Jerusalem Palestine, State of

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12:45 PM - WW9.11
Ionic Liquids: Bulk and Interfacial Nanostructure

Ryan Stefanovic 3 Aaron Elbourne 1 Matthew Addicoat 2 Grant Webber 3 Rob Atkin 1 Alister Page 1

1The University of Newcastle Callaghan Australia2Jacobs University Bremen Germany3The University of Newcastle Callaghan Australia

Show Abstract