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2012 MRS Fall Meeting Logo2012 MRS Fall Meeting & Exhibit

November 25-30, 2012 | Boston
Meeting Chairs: Chennupati Jagadish, Thomas Lippert, Amit Misra, Eric Stach, Ting Xu

Symposium II : Atomic Structure and Chemistry of Domain Interfaces and Grain Boundaries

2012-11-26   Show All Abstracts

Symposium Organizers

Susan B. Sinnott, University of Florida
Blas P. Uberuaga, Los Alamos National Laboratory
Elizabeth C. Dickey, North Carolina State University
Roger A. De Souza, RWTH Aachen University
II3: Segregation to Interfaces I
Session Chairs
Blas Uberuaga
Monday PM, November 26, 2012
Hynes, Level 1, Room 108

2:30 AM - II3.01
Stability and Doping Effect on Dislocation in Alumina: Large-scale Molecular Dynamics and Hybrid Density-functional/Molecular-dynamics Analyses

Kazuaki Takata 1 Kenji Tsuruta 1

1Okayama University Okayama Japan

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2:45 AM - *II3.02
Design of Stable Nanocrystalline Alloys Using Grain Boundary Segregation

Heather Ann Murdoch 1 Christopher Schuh 1

1Massachusetts Institute of Technology Cambridge USA

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3:15 AM - II3.03
Dopant Segregation around Basal Edge Dislocations in Alumina

Yuki Kezuka 1 2 Eita Tochigi 1 Naoya Shibata 1 Yuichi Ikuhara 1 3

1The University of Tokyo Tokyo Japan2Okayama University Okayama Japan3Japan Fine Ceramics Center Nagoya Japan

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3:30 AM - II3.04
Atomic Simulations of Grain Boundary Sliding in Pure and Segregated Bicrystals

Motohiro Yuasa 1 Yasumasa Chino 1 Mamoru Mabuchi 2

1National Institute of Advanced Industrial Science and Technology (AIST) Nagoya Japan2Kyoto University Kyoto Japan

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3:45 AM - II3.05
Effect of Impurity Charge and Ionic Radius on Segregation to Sigma;5 Grain Boundary of UO2

Minki Hong 1 Simon R. Phillpot 1 Blas P. Uberuaga 2 Christopher R. Stanek 2 Susan B. Sinnott 1

1University of Florida Gainesville USA2Los Alamos National Laboratory Los Alamos USA

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4:00 AM - II3
Break

II4: Mechanical Properties of Nanostructured Materials
Session Chairs
Peter Voorhees
Monday PM, November 26, 2012
Hynes, Level 1, Room 108

4:30 AM - II4.01
Grain Boundary Plasticity in Magnesium Alloys

Hidetoshi Somekawa 1 Toshiji Mukai 2

1National Institute for Materials Science Tsukuba Japan2Kobe University Kobe Japan

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4:45 AM - II4.02
The Nature behind the Preferentially Embrittling Effect of Impurities on the Ductility of Tungsten

Zhiliang Pan 1 3 Laszlo J. Kesckes 2 Qiuming Wei 1

1The University of North Carolina at Charlotte Charlotte USA2US Army Research Laboratory Aberdeen Proving Ground USA3Cornell University Ithaca USA

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5:00 AM - *II4.03
The Role of the Free Volume in Grain Boundaries and Amorphous Structures

Peter Gumbsch 1 Dmitriy Bachurin 1 Lars Pastewka 1

1Karlsruhe Institute of Technology KIT Freiberg Germany

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5:30 AM - II4.04
First-principles Local-energy and Local-stress Calculations of Grain Boundaries and Interfaces

Masanori Kohyama 1 Shingo Tanaka 1 Hao Wang 1 Somesh Bhattacharya 1 Vikas Sharma 1 Yoshinori Shiihara 2 Shoji Ishibashi 3

1National Institute of Advanced Industrial Science and Technology Ikeda, Osaka Japan2The University of Tokyo Meguro-ku, Tokyo Japan3National Institute of Advanced Industrial Science and Technology Tsukuba, Ibaraki Japan

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5:45 AM - II4.05
Dislocation-grain Boundary Interaction: Linking Molecular Dynamics and Dislocation Dynamics

Sebastian Echeverri Restrepo 1 Xiaoming Liu 2 Lucia Nicola 1 Erik Van der Giessen 2 Barend J Thijsse 1

1TUDelft Delft Netherlands2Groningen University Groningen Netherlands

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II1: Grain Boundary Mobility and Grain Growth
Session Chairs
Christopher Schuh
Monday AM, November 26, 2012
Hynes, Level 1, Room 108

10:00 AM - II1.01
Direct Quantification of Solute-drag on Grain Boundaries

Branden Kappes 1 Zachary Trautt 2 A. D. Rollett 3 Moneesh Upmanyu 4 5

1Colorado School of Mines Golden USA2George Mason University Washington USA3Carnegie Mellon University Pittsburgh USA4Northeastern University Boston USA5Northeastern University Boston USA

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10:15 AM - *II1.02
Insights into Grain Growth Using Phase Field Crystal Simulations

Kuo-An Wu 2 Peter W Voorhees 1

1Northwestern University Evanston USA2National Tsing Hua University Hsinchu Taiwan

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10:45 AM - II1.03
Retrograde Solubility: The Reason for the Grain Growth Anomaly in Ti-rich Strontium Titanate

Paula Maria Vilarinho 1 Luis Amaral 1 Ana Senos 1 Manuela Fernandes 1 Martin Harmer 2

1University of Aveiro Aveiro Portugal2Lehigh University Bethlehem USA

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11:00 AM - II1
Break

II2: Defect Transport at Interfaces
Session Chairs
Peter Gumbsch
Monday AM, November 26, 2012
Hynes, Level 1, Room 108

11:30 AM - II2.01
Molecular Dynamics Simulations of Oxygen Vacancy Diffusion in SrTiO3

Marcel Schie 1 Astrid Marchewka 1 Thomas Mueller 2 Roger A De Souza 3 Rainer Waser 1 4

1RWTH Aachen University Aachen Germany2Forschungszentrum Jamp;#252;lich Jamp;#252;lich Germany3RWTH Aachen University Aachen Germany4Forschungszentrum Jamp;#252;lich Jamp;#252;lich Germany

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11:45 AM - II2.02
The Kinetics of Defect Clusters at Grain Boundaries in Cu

Blas Uberuaga 1 Louis Vernon 1 Arthur Voter 1

1Los Alamos National Laboratory Los Alamos USA

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12:00 PM - *II2.03
Interfacial Ion Transport in Lead Zirconate Titanate (PZT) and Strontium Titanate (STO) Investigated by Impedance Spectroscopy, Tracer Diffusion, and Conductive Atomic Force Microscopy

Juergen Fleig 1 Lukas Andrejs 1 Hinnerk Ossmer 1 Christoph Slouka 1 Stefanie Huber 1 Katharina Langer-Hansel 1 Till Froemling 1 Gerald Holzlechner 1 Dominik Kastner 1 Herbert Hutter 1 Gernot Friedbacher 1

1TU Vienna Vienna Austria

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12:30 PM - II2.04
First Principles Study of Grain Boundary Diffusion in alpha;-Al2O3

Yu Gong 1 Zhiyao Duan 1 Guofeng Wang 1

1University of Pittsburgh Pittsburgh USA

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12:45 PM - II2.05
Structure and Transport of Point Defects in MgO Grain Boundaries with Misfit Dislocations

Kedarnath Kolluri 1 Blas P Uberuaga 1

1Los Alamos National Lab Los Alamos USA

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2012-11-27   Show All Abstracts

Symposium Organizers

Susan B. Sinnott, University of Florida
Blas P. Uberuaga, Los Alamos National Laboratory
Elizabeth C. Dickey, North Carolina State University
Roger A. De Souza, RWTH Aachen University
II7: Ferroelectrics I
Session Chairs
Harry Tuller
Tuesday PM, November 27, 2012
Hynes, Level 1, Room 108

2:45 AM - II7.01
Ferroelastic Properties of Magnetic Domain Walls in Multiferroic (Ferro/Antiferromagnetic + Ferroelastic) Materials

Michael Carpenter 1

1University of Cambridge Cambridge United Kingdom

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3:00 AM - *II7.02
Atomic-scale Investigation of Domains, Interfaces, and Dopants in PZT and KNN Ceramics

Sabine Koerbel 1 Christian Elsaesser 1 2

1Fraunhofer Institute for Mechanics of Materials IWM 79108 Freiburg Germany2Karlsruhe Institute of Technology 76131 Karlsruhe Germany

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3:30 AM - II7.03
Real-space Imaging of Ferroelectric and Structural Antiphase Domain Walls in Hexagonal Manganites, RMnO3

Shigeo Mori 1 Keisuke Kobayashi 1 Kousuke Kurushima 2 Yoshihiko Togawa 1 Youichi Horibe 3 Sang-Wook Cheong 3

1Osaka Prefecture University Osaka Japan2Toray Research Center Shiga Japan3Rutgers University Piscataway USA

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3:45 AM - II7.04
Direct Observation of Ferroelectric Field Effect in a Multiferroic Thin Film Heterostructure

Young-Min Kim 1 Mark P Oxley 1 Anna N Morozovska 2 Eugene A Eliseev 2 Pu Yu 3 Ying-Hao Chu 4 Ramamoorthy Ramesh 3 Stephen J Pennycook 1 Sergei V Kalinin 1 Albina Y Borisevich 1

1Oak Ridge National Laboratory Oak Ridge USA2National Academy of Sciences of Ukraine Kiev Ukraine3University of California-Berkeley Berkeley USA4National Chiao Tung University Hsinchu Taiwan

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4:00 AM - II7
Break

II8: Dislocations and Interfaces
Session Chairs
Roger De Souza
Tuesday PM, November 27, 2012
Hynes, Level 1, Room 108

4:30 AM - II8.01
A First-principles and Aberration-corrected Scanning Transmission Electron Microscopy Studies of Transition Metal Atom Doping within beta;-SiAlON Lattice

Servet Turan 1 Hilmi Yurdakul 1 Cem Cetek 1 Stephen Pennycook 2 Juan Carlos Idrobo 2

1Anadolu University Eskisehir Turkey2Oak Ridge National Laboratory Oak Ridge USA

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4:45 AM - *II8.02
Mechanical Properties of Nanocrystalline hcp Mg and Zr from Atomic-level Simulation

Dong-Hyun Kim 1 Mark J Noordhoek 2 Zizhe Lu 2 James S Tulenko 2 Michele V Manuel 2 Simon Phillpot 2

1Ames Laboratory Ames USA2University of Florida Gainesville USA

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5:15 AM - II8.04
Non-planar Grain Boundary Structures in fcc Metals and Their Role in Dislocation Emission

Diana Farkas 1 Laura Smith 1

1Virginia Tech Blacksburg USA

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II5: Defects at Interfaces
Session Chairs
Christian Elsaesser
Tuesday AM, November 27, 2012
Hynes, Level 1, Room 108

9:45 AM - II5.01
Electron Imaging of Interfacial Oxygen, the Possibility and Scientific Opportunities

Wenpei Gao 1 2 Jian-Min Zuo 1 2

1University of Illinois, Urbana and Champaign Urbana USA2University of Illinois at Urbana-Champaign Urbana USA

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10:00 AM - II5.02
Investigation of Cation Ordering and Electronic and Microstructures of Complex Ba3BNb2O9 (B = Co, Mn and Ni) Perovskites by Advanced STEM Techniques at Atomic Resolution

Yan Xin 1 Haidong Zhou 1

1Florida State University Tallahassee USA

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10:15 AM - II5.03
Adhesion of Soft-matter Materials onto Polar Covalent Materials Surfaces, Studied by Classical Molecular Dynamics, ab initio, and Analytical Methods

Maxim Makeev 1 John Kieffer 1 Philippe H. Geubelle 2 Nancy R. Sottos 3

1University of Michigan Ann Arbor USA2University of Illinois at Urbana-Champaign Urbana USA3University of Illinois at Urbana-Champaign Urbana USA

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10:30 AM - II5.04
Direct Atom-resolved Imaging of Ordered Defect Superstructures at Oxide Grain Boundaries

Zhongchang Wang 1 Mitsuhiro Saito 1 Susumu Tsukimoto 1 Yuichi Ikuhara 1 2

1World Permier International Research Center, Advanced Institute for Materials Research Sendai Japan2Institute of Engineering Innovation, The University of Tokyo Tokyo Japan

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10:45 AM - II5.05
Nanoscale, Ordered-disordered Fe-vacancy Domains in TlFe2-xSe2 Studied by Aberration Corrected STEM

Claudia Cantoni 1 Andrew May 1 Michael McGuire 1 Brian Sales 1 Athena Safa-Sefat 1 Huibo Cao 2 Bryan Chakoumakos 2

1Oak Ridge National Laboratory Oak Ridge USA2Oak Ridge National Laboratory Oak Ridge USA

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11:00 AM - II5
Break

II6: Space Charge Effects at Interfaces
Session Chairs
Simon Phillpot
Tuesday AM, November 27, 2012
Hynes, Level 1, Room 108

11:30 AM - *II6.01
Dopants and Segregants at Surfaces and Interfaces - Impact on Transport

Harry L Tuller 1

1MIT Cambridge USA

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12:00 PM - II6.02
Modelling Space Charge Formation as a Function of Interfacial Chemical Potential Variation in Heterostructures: PbF2|PbF2 as a Strain-Free Analogue of the CaF2|BaF2 System

Benjamin J Morgan 1 Paul A Madden 1

1Oxford University Oxford United Kingdom

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12:15 PM - II6.03
Grain Boundaries in Proton-conducting BaZrO3: Evidence for Space Charge Effects

Rotraut Merkle 1 Mona Shirpour 1 3 Behnaz Rahmati 2 Wilfried Sigle 2 Peter A. van Aken 2 Joachim Maier 1

1MPI for Solid State Research Stuttgart Germany2MPI for Intelligent Systems Stuttgart Germany3Lawrence Berkeley National Laboratory Berkeley USA

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2012-11-28   Show All Abstracts

Symposium Organizers

Susan B. Sinnott, University of Florida
Blas P. Uberuaga, Los Alamos National Laboratory
Elizabeth C. Dickey, North Carolina State University
Roger A. De Souza, RWTH Aachen University
II11: Atomic Structure of Interfaces
Session Chairs
Xian-Ming Bai
Wednesday PM, November 28, 2012
Hynes, Level 1, Room 108

2:30 AM - II11.01
Theoretical Studies of Structure, Energetics and Interfaces of Ir5Th and Ir5Ce Precipitates in Ir

James Robert Morris 1 Frank W. Averill 1

1Oak Ridge National Laboratory Oak Ridge USA

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2:45 AM - *II11.02
Atomic Scale Structure and Chemistry of Interfaces

Emmanuelle Marquis 1

1University of Michigan Ann Arbor USA

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3:15 AM - II11.03
Controlling Grain Boundary Atomic Structures and Optical Properties in Rear Earth Doped Titanates

Hao Yang 1 Hak-Sung Lee 2 Yuichi Ikuhara 2 Nigel D Browning 3

1University of California, Davis Davis USA2The University of Tokyo Tokyo Japan3Pacific Northwest National Laboratory Richland USA

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3:30 AM - II11.04
Atomic-scale Study of CeO2 Grain Boundary Using Aberration-corrected Scanning Transmission Elect