Meetings & Events

MRS Fall 2009 Meeting Logo

2009 MRS Fall Meeting & Exhibit

November 30 - December 4, 2009 | Boston
Meeting Chairs
: Kristi Anseth, Li-Chyong Chen, Peter Gumbsch, Ji-Cheng Zhao

Symposium LL : Multiphysics Modeling in Materials Design

2009-11-30   Show All Abstracts

Symposium Organizers

Mark Asta University of California
Alex Umantsev Fayetteville State University
Joerg Neugebauer Max-Planck-Institut fuer Eisenforschung
LL1: Mechanical Properties
Session Chairs
Mark Asta
Peter Gumbsch
Monday AM, November 30, 2009
Room 313 (Hynes)

9:30 AM - **LL1.1
Making and Breaking of Chemical Bonds under Mechanical Load.

Peter Gumbsch 1 2 , Michael Moseler 1 2 , Lars Pastewka 1 2
1 , Fraunhofer-Institut fuer Werkstoffmechanik IWM, Freiburg Germany, 2 IZBS, University of Karlsruhe, Karlsruhe Germany

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10:00 AM - LL1.2
The Heterogeneous Multiscale Method for Dynamics of Solids with Applications to Brittle Cracks.

Jerry Yang 1 , Xiantao Li 2
1 , Rochester Institute of Technology, Rochester, New York, United States, 2 , Penn State University, University Park, Pennsylvania, United States

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10:15 AM - LL1.3
Multiscale Simulations of Low Speed Fracture Instabilities in Brittle Materials.

Noam Bernstein 1 , James Kermode 2 , Gabor Csanyi 3
1 Center for Computational Materials Science, Naval Research Lab, Washington, District of Columbia, United States, 2 Department of Physics, King's College London, London United Kingdom, 3 Engineering Laboratory, University of Cambridge, Cambridge United Kingdom

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10:30 AM - LL1.4
Understanding Embrittlement in Metals: A Multiscale Study of the Hydrogen-enhanced Local Plasticity (HELP) Mechanism.

Johann von Pezold 1 , Liverios Lymperakis 1 , Joerg Neugebauer 1
1 Computational Materials Design, Max-Planck-Institut fuer Eisenforschung GmbH, Duesseldorf Germany

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10:45 AM - LL1.5
Crack Growth by Surface Diffusion in Viscoelastic Media.

Robert Spatschek 1 , Efim Brener 2 , Denis Pilipenko 2
1 ICAMS, Ruhr University Bochum, Bochum Germany, 2 IFF, Research Center Juelich, Juelich Germany

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11:00 AM - *
Break

11:30 AM - LL1.6
Molecular Dynamics Simulation Study of Shock-induced Twinning in fcc Bicrystals.

Shijin Zhao 1 2
1 Institute for Materials Science, Shanghai University, Shanghai China, 2 Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, United States

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11:45 AM - LL1.7
Magnesium < a > and < c+a > Dislocation Cores: Comparison of First-Principles and Embedded-Atom-Potential Methods Predictions.

Thomas Nogaret 1 , Joseph Yasi 2 , Louis Hector 3 , Dallas Trinkle 4 , William Curtin 1
1 Division of Engineering, Brown University, Providence, Rhode Island, United States, 2 Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States, 3 General Motors R&D Center, General Motors , Warren, Michigan, United States, 4 Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States

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12:00 PM - LL1.8
Suzuki Effect and Stacking Fault Energies for Cu Based Binary Alloys Using First-Principles Results of Segregation Energy.

Tokuteru Uesugi 1 , Kenji Higashi 1
1 Department of Materials Science, Graduate School of Engineering, Osaka Prefecture University, Sakai Japan

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12:15 PM - LL1.9
First-principles Study of Solute Strengthening in Aluminum Alloys.

Gerard Paul Leyson 1 , Louis Hector 2 , William Curtin 1
1 , Brown University, Providence, Rhode Island, United States, 2 , General Motors, Warren, Michigan, United States

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12:30 PM - LL1.10
Stress Effects on Grain Boundary Wetting Angles.

Nan Wang 1 , Alain Karma 1 , Robert Spatschek 2
1 Phsysics Department and Center for Interdisciplinary Research on Complex System, Northeastern University, Boston, Massachusetts, United States, 2 Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universitat, Bochum Germany

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12:45 PM - LL1.11
Identification of Descriptors for Oxygen Reduction Reaction on Solid Oxide Fuel Cell Cathodes.

Dane Morgan 2 1 , Yueh-Lin Lee 1
2 Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin, United States, 1 Materials Science Program, University of Wisconsin-Madison, Madison, Wisconsin, United States

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LL2: Microstructure Formation and Evolution
Session Chairs
Long-Qing Chen
Alain Karma
Monday PM, November 30, 2009
Room 313 (Hynes)

2:30 PM - **LL2.1
Multiscale Modeling and Simulation of Solidification with Crystal Defects.

Alain Karma 1 , Robert Spatschek 2
1 Department of Physics, Northeastern University, Boston, Massachusetts, United States, 2 Interdisciplinary Center for Advanced Materials Simulation, Ruhr University, Bochum Germany

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3:00 PM - LL2.2
A Phase-field Study of Ternary Multi-phase Microstructures.

Daniel Cogswell 1 , W. Craig Carter 1
1 Materials Science and Engineering, MIT, Cambridge, Massachusetts, United States

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3:15 PM - LL2.3
Atomistic Study of Phase Transitions in Single and Nanocrstalline Fe-Cu: Structure, Shape and Plasticity.

Paul Erhart 1 , Babak Sadigh 1 , Alexander Stukowski 2 , Jaime Marian 1 , Alfredo Caro 1
1 Chemistry, Materials, Earth and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California, United States, 2 Institute for Materials Science, Technische Universitaet Darmstadt, Darmstadt Germany

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3:30 PM - LL2.4
An Atomic Scale Investigation of the Heterogeneous Nucleation of Solid Phase Aluminum from its Molten State.

Junsheng Wang 1 , Andrew Horsfield 1 , Stefano Angioletti-Uberti 1 , Peter Lee 1
1 Department of Materials, Imperial College London, London, London, United Kingdom

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3:45 PM - *
Break

4:15 PM - **LL2.5
Phase-field Approach to Integrated Phase and Grain Microstructure Evolution.

Saswata Bhattacharya 1 , Taewook Heo 1 , Long-Qing Chen 1
1 , Penn State University, University Park, Pennsylvania, United States

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4:45 PM - LL2.6
Premelting of Body-Centered-Cubic Bicrystals.

Ari Adland 1 2 , Alain Karma 1 2 , Mark Asta 3 , David Olmstead 1 2 , Dorel Buta 3
1 Physics, Northeastern University, Boston, Massachusetts, United States, 2 Center for Inter-Disciplinary Research on Complex Systems, Northeastern University, Boston, Massachusetts, United States, 3 Department of Chemical Engineering and Materials Science, University of California, Davis, Davis, California, United States

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5:00 PM - LL2.7
Modeling of Magnetic Thin Film with Misfit Dislocations.

Nirand Pisutha-Arnond 1 , Bo Yang 2 , Mark Asta 2 , Katsuyo Thornton 1
1 Department of Materials Science and Engineering, University Of Michigan, Ann Arbor, Michigan, United States, 2 Department of Chemical Engineering and Materials Science, University of California, Davis, Davis, California, United States

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5:15 PM - LL2.8
Magnetic Grain Boundaries in Nickel.

Jan Kuriplach 1 , Oksana Melikhova 1 , Mojmir Sob 2 3
1 Low Temperature Physics, Charles University, Prague Czechia, 2 Department of Chemistry, Masaryk University, Brno Czechia, 3 , Institute of Physics of Materials, Brno Czechia

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5:30 PM - LL2.9
Direct Approach to Atomistic ab initio Studies of Precipitate Growth in Alloys.

Flemming Ehlers 1 , Randi Holmestad 1 , Sigmund Andersen 2 , Calin Marioara 2
1 Department of Physics, Norwegian University of Science and Technology, NTNU, Trondheim Norway, 2 , SINTEF Materials and Chemistry, Trondheim Norway

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5:45 PM - LL2.10
Modeling Plastic Interactions in HCP Crystals.

Alejandro Diaz Ortiz 1 , Ruslan Kurta 1 , Volodymyr Bugaev 1 , Helmut Dosch 2
1 , Max Planck Institute for Metals Research, Stuttgart Germany, 2 , DESY, Hamburg Germany

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2009-12-01   Show All Abstracts

Symposium Organizers

Mark Asta University of California
Alex Umantsev Fayetteville State University
Joerg Neugebauer Max-Planck-Institut fuer Eisenforschung
LL3: Defects and Radiation Damage in Steels and Nuclear Materials
Session Chairs
Joerg Neugebauer
Francois Willaim
Tuesday AM, December 01, 2009
Room 313 (Hynes)

9:30 AM - **LL3.1
Straight and Kinked Dislocations in Fe from First Principles.

Lisa Ventelon 1 , Emmanuel Clouet 1 , Francois Willaime 1
1 SRMP, CEA, Gif-sur-Yvette France

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10:00 AM - LL3.2
Solution, Mobility and Clustering with Vacancies of Al in Fe.

Hakim Amara 1 , Chu Chun Fu 2 , Frederic Soisson 2 , Philippe Maugis 3 4
1 , ONERA-CNRS, Chatillon France, 2 , CEA, Saclay France, 3 , CIRIMAT, Toulouse France, 4 , Arcelor Research, Metz France

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10:15 AM - LL3.3
An Atomistic Study of Martensitic Phases in Dilute Fe-based Solid Solutions.

Alexander Udyansky 1 , Johann von Pezold 1 , Vladimir Bugaev 2 , Martin Friak 1 , Joerg Neugebauer 1
1 Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf Germany, 2 Low-dimensional and Metastable Materials, Max-Planck-Institut für Metallforschung, Stuttgart Germany

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10:30 AM - LL3.4
Multiscale Modeling of the Resistivity Recovery Experiments in Alpha-Iron using Event-based Kinetic Monte-Carlo.

Thomas Luypaert 1 , Donev Aleksandar 2 , Vasily Bulatov 2 , Mihai-Cosmin Marinica 3 , Athenes Manuel 3
1 Mechanical Engineering, Massachussets Institute of Technology, Cambridge, Massachusetts, United States, 2 , Lawrence Livermore National Laboratory, Livermore, California, United States, 3 DEN/DMN Service de Recherches de Métallurgie Physique, CEA Saclay, Gif s/ Yvette France

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10:45 AM - *
Break

11:15 AM - LL3.5
Quantum and Thermal Effects in Hydrogen Diffusion in BCC Iron: A Path-Integral Molecular Dynamics Study.

Hajime Kimizuka 1 , Hideki Mori 1 , Hiroki Ushida 1 , Shigenobu Ogata 1
1 Department of Mechanical Science and Bioengineering, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka, Japan

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11:30 AM - LL3.6
Aiding the Design of Radiation Resistant Materials with Multiphysics Simulations of Damage Processes.

C. Race 1 , D. Mason 1 , J. le Page 1 , M. Finnis 1 2 , W. Foulkes 1 , A. Sutton 1
1 Department of Physics, Imperial College London, London United Kingdom, 2 Department of Materials, Imperial College London, London United Kingdom

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11:45 AM - LL3.7
The Relevance of fcc/bcc Interface Structure to Interface Properties: Investigation from Atomistic Modeling.

Xiang-Yang Liu 1 , R. Hoagland 1 , J. Wang 1 , M. Demkowicz 2 , B. Uberuaga 1 , A. Voter 1 , T. Germann 1 , M. Nastasi 1 , A. Misra 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States, 2 Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

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12:00 PM - LL3.8
Simulating Xe Redistribution in UO2±x with Heterogeneous Grain Boundary Micro-structures.

David Andersson 1 , Pankaj Nerikar 1 , Neil Carlson 1 , Blas Uberuaga 1 , Christopher Stanek 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States

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12:15 PM - LL3.9
Computer Modeling of the Role of Symmetric and Asymmetric Tilt Grain Boundaries in Improving Radiation Tolerance.

Xian-Ming Bai 1 , Richard Hoagland 1 , Michael Nastasi 1 , Arthur Voter 1 , Blas Uberuaga 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States

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12:30 PM - LL3.10
Grain Boundary Structures and Influence on Segregation Properties in Uranium Dioxide.

Pankaj Nerikar 1 , Blas Uberuaga 1 , Chris Stanek 1 , David Andersson 1 , Susan Sinnott 2 , Simon Phillpot 2
1 MST-8 Structure/Property Relations, Los Alamos National Lab, Los Alamos, New Mexico, United States, 2 Materials Science and Engineering Department, University of Florida, Gainesville, Florida, United States

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12:45 PM - LL3.11
Predicted Energies and Structures Associated With the Mixed Calcium Strontium Fluorapatites.

Robin Grimes 1 , Emily Michie 1 , Elly Jay 1
1 , Imperial College London, London United Kingdom

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LL4: Recent Methodological Developments
Session Chairs
Ralf Drautz
N. Modine
Tuesday PM, December 01, 2009
Room 313 (Hynes)

2:30 PM - **LL4.1
Bond-order Potentials for Bridging the Electronic to Atomistic Modelling Hierarchies in Materials Science.

Ralf Drautz 1
1 ICAMS, Ruhr-Universität Bochum, Bochum Germany

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3:00 PM - LL4.2
The Angular-Dependent Embedded Atom Method Potential for Atomistic Modeling of Metal-Covalent Systems.

Avinash Dongare 1 2 , Douglas Irving 1 , Leonid Zhigilei 3 , Arunachalam Rajendran 4 , Bruce LaMattina 5 , Mohammed Zikry 2 , Donald Brenner 1
1 Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina, United States, 2 Department of Mechanical Engineering, North Carolina State University, Raleigh, North Carolina, United States, 3 Materials Science and Engineering, University of Virginia, Charlottesville, Virginia, United States, 4 Department of Mechanical Engineering, University of Mississippi, University, Mississippi, United States, 5 , U. S. Army Research Office, Research Triangle Park, North Carolina, United States

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3:15 PM - LL4.3
The Development of a Magnetic Potential for BCC Fe.

Samuele Chiesa 1 , Peter Derlet 2 , Sergei Dudarev 3 , Mark Gilbert 3 , Helena Van Swygenhoven 1
1 NUM/ASQ, PSI, Villigen Switzerland, 2 NUM/CMT, PSI, Villigen Switzerland, 3 EURATOM/UKAEA Fusion Association, Culham Science Centre, Abingdon, Oxfordshire, United Kingdom

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3:30 PM - *
Break

4:00 PM - LL4.4
Enhancing Molecular Dynamics to Capture Electronic Effects.

N. Modine 1 , R. Jones 2 , D. Olmsted 1 , J. Templeton 2 , G. Wagner 2 , R. Hatcher 3 , M. Beck 4
1 , Sandia National Laboratories, Albuquerque, New Mexico, United States, 2 , Sandia National Laboratories, Livermore, California, United States, 3 , Lockheed Martin Advanced Technology Laboratories, Cherry Hill, New Jersey, United States, 4 , Vanderbilt University, Nashville, Tennessee, United States

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4:15 PM - LL4.5
Force Matching Via Local Geometry Mapping.

Ljubomir Miljacic 1 , Donald Ellis 2 , Axel van de Walle 1
1 Material Science, California Institute of Technology, Pasadena, California, United States, 2 Physics and Astronomy, Northwestern University, Evanston, Illinois, United States

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4:30 PM - LL4.6
Self-learning Synchronous Parallel Kinetic Monte Carlo for Discrete Systems.

Enrique Martinez 1 , Jaime Marian 2 , Paul Monasterio 3 , Malvin Kalos 2
1 , IMDEA Materiales, Madrid Spain, 2 , Lawrence Livermore National Laboratory, Livermore, California, United States, 3 , Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

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4:45 PM - LL4.7
A Concurrent Multiscale Method for Coupling Atomistic and Continuum Models at Finite Temperatures.

Catalin Picu 1 2 , Nithin Mathew 1 2 , Max Bloomfield 2 , Mark Shephard 2
1 , Rensselaer Polytechnic Institute, Troy, New York, United States, 2 Scientific Computation Research Center, Rensselaer Polytechnic Institute, Troy, New York, United States

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5:00 PM - LL4.8
Identification of Parameters for Continuum Modeling of Phase Transformations in Real Materials.

Alex Umantsev 1
1 Natural Sciences, Fayetteville State University, Fayetteville, North Carolina, United States

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5:15 PM - LL4.9
A Linear Scaling Self-consistent Charge Transfer Tight-binding Code for Molecular Dynamics Simulations of Organic Molecular Materials.

Marc Cawkwell 1 , Edward Sanville 1 , Nicolas Bock 1 , Matt Challacombe 1 , Anders Niklasson 1 , Thomas Sewell 2 , Dana Dattelbaum 3 , Stephen Sheffield 3
1 Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, United States, 2 Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri, United States, 3 Dynamic and Energetic Materials Division, Los Alamos National Laboratory, Los Alamos, New Mexico, United States

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5:30 PM - **LL4.10
First-principles Approaches to Materials for Alternative Energies.

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

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LL5: Poster Session: Multiphysics Modeling in Materials Design
Session Chairs
Tuesday PM, December 01, 2009
Exhibit Hall D (Hynes)

9:00 PM - LL5.1
Modelling the Nucleation of Crystals at Surfaces.

Richard Sear 1 , Amanda Page 1 , Piyapong Asanithi 1 , Alan Dalton 1
1 Department of Physics, University of Surrey, Guildford, Surrey, United Kingdom

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9:00 PM - LL5.10
General Photon Counting Model for Beam Splitters and Optoelectronic Devices.

Teppo Haeyrynen 1 , Jani Oksanen 1 , Jukka Tulkki 1
1 Department of Biomedical Engineering and Computational Science , Helsinki University of Technology, Espoo Finland

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9:00 PM - LL5.11
First-principles Approach to the Antiferrodistortive Phase Transition in SrTiO3.

Yi Wang 1 , ShunLi Shang 1 , Long-Qing Chen 1 , Zi-Kui Liu 1
1 Materials Science & Engineering, Penn State, University Park, Pennsylvania, United States

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9:00 PM - LL5.12
Spin Exchange Coupling and Nonconventional Superconductivity in BaFe2As2.

Yi Wang 1 , Shunli Shang 1 , Long-Qing Chen 1 , Zi-Kui Liu 1
1 Materials Science & Engineering, Penn State, University Park, Pennsylvania, United States

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9:00 PM - LL5.13
First-principles Modeling of Hydrogen Spillover on a Carbon-supported Palladium Cluster.

Samir Mushrif 1 , Alejandro Rey 1 , Gilles Peslherbe 2
1 Chemical Engineering, McGill University, Montreal, Quebec, Canada, 2 Chemistry and Biochemistry, Centre for Research in Molecular Modeling (CERMM) and Concordia University, Montreal, Quebec, Canada

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9:00 PM - LL5.14
New Insights into the Ignition Dynamics of Ni-Al Nanocomposites from Multi-Scale Modeling.

Christopher O'Brien 1 , Xiaoyin Ji 1 , Douglas Irving 1 , Donald Brenner 1
1 Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina, United States

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9:00 PM - LL5.15
First Principles Based Simulations of Composition Fluctuation and Residual Stress Distribution in InGaN/GaN MQW.

Kiichiro Mukose 1 , Daisuke Mori 1 , Masatoshi Sano 1
1 Faculty of Engineering, Tokyo University of Science, Tokyo Japan

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9:00 PM - LL5.16
Phase Field Modeling of Diffusion and Morphology Instabilities in Thermal Barrier Coating Systems.

Jie Deng 1 , Karim Ahmed 1 , Anter El-Azab 1
1 Scientific Computing, Florida State University, Tallahassee, Florida, United States

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9:00 PM - LL5.17
Absorption of CO2 on Solid Materials, A Simulation Model.

Francisco Jaramillo 1 , Hector Dominguez 1
1 Rheology, Instituto de Investigaciones en Materiales, Mexico, Distrito Federal, Mexico

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9:00 PM - LL5.18
Flow Control by Smart Nanofluidic Channels: Continuum Modeling and its Comparison with MD/DPD Simulations.

Zhengmin Li 1
1 , N/A, Westborough, Massachusetts, United States

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9:00 PM - LL5.19
O-vacancy and Proton Migration in the Barium Zirconate Doped by Yttrium.

Dae-Hee Kim 1 , Yong-Chan Jeong 1 , Dae-Hyun Kim 1 , Hwa-Il Seo 2 , Jong-Sung Park 3 , Byung-Kook Kim 3 , Yeong-Cheol Kim 1
1 Department of Materials Engineering, Korea University of Technology & Education, Chonan Korea (the Republic of), 2 School of Information Technology, Korea University of Technology & Education, Chonan Korea (the Republic of), 3 Center for Energy Materials Research, Korea Institute of Science and Technology, Seoul Korea (the Republic of)

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9:00 PM - LL5.2
A Molecular Dynamics Study of the Growth and Melting of Metal Nanoparticles in Melt.

Yusuke Watanabe 1 , Yasushi Shibuta 1 , Toshio Suzuki 1
1 , The University of Tokyo, Tokyo Japan

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9:00 PM - LL5.20
Effect of ZnO Addition on the Proton Conduction of the Barium Zirconate.

Yong-Chan Jeong 1 , Dae-Hee Kim 1 , Dae-Hyun Kim 1 , Hwa-Il Seo 1 , Jong-Sung Park 2 , Byung-Kook Kim 3 , Yeong-Cheol Kim 3
1 Department of Materials Engineering, Korea University of Technology & Education, Chonan Korea (the Republic of), 2 School of Information Technology, Korea University of Technology & Education, Chonan Korea (the Republic of), 3 Center for Energy Materials Research, Korea Institute of Science and Technology, Seoul Korea (the Republic of)

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9:00 PM - LL5.21
Study of Dielectric Constants of Ultrafine Silver Nanoparticles from First Principles.

Yi He 1 , Taofang Zeng 1
1 Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

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9:00 PM - LL5.22
Electrical Conduction and Heat Transfer Simulations of Nanocrystalline Silicon Microwires Including the Thermoelectric Thomson Effect.

Gokhan Bakan 1 , Helena Silva 1 , Ali Gokirmak 1
1 Electrical and Computer Engineering, University of Connecticut, Storrs, Connecticut, United States

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9:00 PM - LL5.24
Thermo-mechanical Properties of Polyurea and Polyurethane.

Jean Njoroge 1 , Tahir Cagin 1
1 , Texas A&M university , College Station , Texas, United States

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9:00 PM - LL5.25
Hydrogen Diffusion Behavior around Lattice Defects in BCC Iron Based on Phase-Field Modeling.

Hideki Mori 1 , Hajime Kimizuka 1 , Shigenobu Ogata 1
1 Mechanical Science and Bioengineering, Osaka University, Osaka Japan

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9:00 PM - LL5.26
Multi-scale Studies of Wax-Cellular Solid Composites for Controllable Stiffness Robotic Elements.

Nadia Cheng 1 , Arvind Gopinath 1
1 , Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

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9:00 PM - LL5.3
First Principles Calculations of Nitrogen Atomic Position Effects on Elastic Properties of Aluminum Oxynitride (AlON) Spinel.

Iskander Batyrev 1 , Betsy Rice 1 , James McCauley 1
1 , US Army Research Laboratory, Aberdeen Proving Ground, Maryland, United States

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9:00 PM - LL5.4
First-principles Prediction of Unknown Metastable Crystalline Phase of Gallium.

Maurice de Koning 1 , Alex Antonelli 1 , Diego Alejandro Carvajal Jara 1
1 Instituto de Física "Gleb Wataghin", Universidade Estadual de Campinas, Campinas Brazil

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9:00 PM - LL5.5
Ab Initio Calculations of Vacancy Rearrangement and Substitution of Copper by Palladium in Copper Nitride.

Maria Moreno-Armenta 1 , Gerardo Soto 1 , Noboru Takeuchi 1
1 Nanoestructuras, universidad Nacional Autonoma de Mexico, Ensenada, Baja California, Mexico

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9:00 PM - LL5.6
Multiphysics Modeling of Grain Boundaries in Multicrystalline Silicon.

Hiroshi Mizuseki 1 , Ambigapathy Suvitha 1 , Ryoji Sahara 1 , Yoshiyuki Kawazoe 1
1 , Institute for Materials Research, Tohoku Univ., Sendai, Miyagi, Japan

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9:00 PM - LL5.7
Anti-ferroelectric PbZrO3 (001) Surfaces: An ab initio Study.

Ghanshyam Pilania 1 , Rampi Ramprasad 1
1 CMBE, University of Connecticut, Storrs, Connecticut, United States

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2009-12-02   Show All Abstracts

Symposium Organizers

Mark Asta University of California
Alex Umantsev Fayetteville State University
Joerg Neugebauer Max-Planck-Institut fuer Eisenforschung
LL6: Meso- and Macro-Scale Simulations
Session Chairs
R. Spatschek
Alex Umantsev
Wednesday AM, December 02, 2009
Room 313 (Hynes)

9:30 AM - **LL6.1
Pattern Formation During Diffusion Limited Transformations in Solids.

M. Fleck 1 , C. Hueter 1 , D. Pilipenko 1 , R. Spatschek 2 , E. Brener 1
1 Institut fur Festkorperforschung, Forschungzentrum Juelich, Juelich Germany, 2 Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universitaet Bochum, Bochum Germany

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10:00 AM - LL6.2
Nucleation and Successive Microstructure Evolution via Phasefield and Phasefield Crystal Method.

Heike Emmerich 1
1 Computational Materials Engineering, RWTH Aachen University, Aachen Germany

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10:15 AM - LL6.3
A Numerical Method for the Phase Field Crystal Model.

Victor Chan 1 , Nirand Pisutha-Arnond 1 , Mrinal Iyer 2 , Vikram Gavini 2 , Katsuyo Thornton 1
1 Material Science and Engineering, University of Michigan, Ann Arbor, Ann Arbor, Michigan, United States, 2 Mechanical Engineering, University of Michigan, Ann Arbor, Ann Arbor, Michigan, United States

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10:30 AM - LL6.4
Diffuse Interface Model and Simulations of Kirkendall-Effect-Induced Deformation.

Hui-Chia Yu 1 , Katsuyo Thornton 1
1 Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan, United States

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11:00 AM - *
Break

11:30 AM - **LL6.6
Predicting Phase Transition Behavior of Nanoscale Olivine Cathodes by Diffuse-Interface Modeling.

W. Craig Carter 1 , Ming Tang 2 , Yu-Hua Kao 1 , Nonglak Meethong 3 , Yet-Ming Chiang 1
1 Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 2 , Lawrence Livermore National Laboratory, Livermore, California, United States, 3 , Khon Kaen University, Khon Kaen Thailand

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12:00 PM - LL6.7
Stress-induced Morphological Instabilities at the Nanoscale Examined Using the Phase Field Crystal Approach.

Kuo-An Wu 1 , Peter Voorhees 1
1 Materials Science & Engineering, Northwestern University, Evanston, Illinois, United States

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12:15 PM - LL6.8
Self-Consistent Field Theory Study of Block Copolymer / Nanoparticle Composites.

Kahyun Hur 1 , Richard Hennig 1 , Fernando Escobedo 2 , Ulrich Wiesner 1
1 Materials Science and Engineering, Cornell University, Ithaca, New York, United States, 2 Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York, United States

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12:30 PM - LL6.9
Mesoscale Simulations of Self-Assembly of Arbitrarily-Shaped Particles in Bulk and at Fluid-Fluid Interfaces.

Paul Millett 1 , Yu Wang 2
1 , Idaho National Laboratory, Idaho Falls, ID 83415, Idaho, United States, 2 Materials Science and Engineering, Michigan Tech, Houghton , Michigan, United States

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