Meetings & Events

Fall 2006 logo2006 MRS Fall Meeting & Exhibit

November 27 - December 1, 2006 | Boston
Meeting Chairs:
 Babu R. Chalamala, Louis J. Terminello, Helena Van Swygenhoven

 

Symposium GG : Multiscale Modeling of Materials

2006-11-27   Show All Abstracts

Symposium Organizers

Ram Devanathan Pacific Northwest National Laboratory
Maria Jose Caturla Universitat d’Alacant
Alison Kubota Lawrence Livermore National Laboratory
Alain Chartier CEA-Saclay
Simon Phillpot University of Florida
GG1: Advances in Computational Methods
Session Chairs
Ram Devanathan
Monday AM, November 27, 2006
Constitution B (Sheraton)

9:00 AM - **GG1.1
A Quasicontinuum for Complex Crystals.

Ellad Tadmor 1 2
1 Mechanical Engineering, Technion - Israel Institute of Technology, Haifa Israel, 2 Aerospace Engineering and Mechanics, University of Minnesota, Minneapolis, Minnesota, United States

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9:30 AM - GG1.2
Uniform Accuracy of the Nonlocal Quasicontinuum Method.

Jerry Yang 1 , Jianfeng Lu 1 , E. Weinan 1
1 Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey, United States

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9:45 AM - GG1.3
Using Elasticity to Correct for Boundary Effects in Calculations of Stress-Diffusion Coupling Parameters.

Brian Puchala 1 , Michael Falk 1 , Krishna Garikipati 2
1 Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan, United States, 2 Mechanical Engineering, University of Michigan, Ann Arbor, Michigan, United States

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10:00 AM - GG1.4
Multipolar Expansion Methods for Coarse Grained Force Fields.

Sheng Chao 1
1 Institute of Applied Mechanics, National Taiwan University , Taipei Taiwan

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10:15 AM - GG1.5
An Alternative Way to the Minimum: Inertial Relaxation for Fast Structural Optimization.

Erik Bitzek 1 , Pekka Koskinen 2 , Franz Gaehler 3 , Michael Moseler 2 , Peter Gumbsch 1 2
1 izbs, University of Karlsruhe, Karlsruhe Germany, 2 , Fraunhofer Institut Werkstoffmechanik IWM, Freiburg Germany, 3 Institut fuer Theoretische und Angewandte Physik, University of Stuttgart , Stuttgart Germany

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10:30 AM -
BREAK

GG2: Fatigue, Fracture and Crack Propagation
Session Chairs
Ellad Tadmor
Monday AM, November 27, 2006
Constitution B (Sheraton)

11:00 AM - GG2.1
Fracture of Nanocrystalline Materials at the Atomistic Level: The Most Brittle Grain Size.

Diana Farkas 1
1 Materials Science, Virginia Tech, Blacksburg, Virginia, United States

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11:15 AM - GG2.2
Multiscale Modeling of Dislocation/Grain Boundary Interactions

Michael Dewald 1 , William Curtin 1
1 Division of Engineering, Brown University, Providence, Rhode Island, United States

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11:30 AM - GG2.3
Multi-scale Modeling of Dynamic Fracture of Silicon using ReaxFF Reactive Force Fields.

Markus Buehler 1 , Harvey Tang 2 , Janet Ryu 3 , Adri van Duin 4 , William Goddard 4
1 Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 2 Aeronautics and Astronautics, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 3 Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 4 Chemistry, California Institute of Technology, Pasadena, California, United States

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11:45 AM - GG2.4
Atomistic Studies of Dislocation Nucleation at Crack Tips.

Peter Gumbsch 1 2 , Erik Bitzek 1
1 izbs, University of Karlsruhe, Karlsruhe Germany, 2 , Fraunhofer Institut Werkstoffmechanik IWM, Freiburg Germany

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12:00 PM - GG2.5
Simulation of Directed Nanocrack Patterns for the Fabrication of Nanowires.

David Salac 1 , Wei Lu 1
1 Mechanical Engineering, University of Michigan, Ann Arbor, Michigan, United States

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12:15 PM - GG2.6
Modeling the Structural Evolution of Crack Propagation in Brittle Materials.

Artem Levandovsky 1 , Anna Balazs 1
1 Chemical Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania, United States

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12:30 PM - GG2.7
DD Simulations of Interaction of Dislocations with Different Shape Cracks During Fatigue.

Ioannis Mastorakos 1 , Hussein Zbib 1
1 School of Mechanical and Materials Engineering, Washington State University, Pullman, Washington, United States

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12:45 PM - GG2.8
Multiscale Modeling of Brittle Fracture of Graphene Sheets and Carbon Nanotubes

Sulin Zhang 1 2 , Roopam Khare 2 , Steven Mielke 3 , George Schatz 3 , Ted Belytschko 2
1 Mechanical Engineering, University of Arkansas, Fayetteville, Arkansas, United States, 2 Mechanical Engineering, Northwestern University, Evanston, Illinois, United States, 3 Chemistry, Northwestern University, Evanston, Illinois, United States

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GG3: Modeling from First Principles
Session Chairs
Nicola Spaldin
Monday PM, November 27, 2006
Constitution B (Sheraton)

2:30 PM - GG3.1
Calculating Diffusion Coefficients via a First-Principles Approach.

Manjeera Mantina 1 , Raymundo Arroyave 1 , Yi Wang 1 , Chris Wolverton 2 , Long-Qing Chen 1 , Zi-Kui Liu 1
1 , The Pennsylvania State University, State College, Pennsylvania, United States, 2 , Ford Research and Advanced Engineering, Dearborn, Michigan, United States

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2:45 PM - GG3.2
Modeling of Self-assembled Nanostructures using First Principles Ab-initio Calculations.

Tejodher Muppidi 1 , Vidvuds Ozolins 1
1 Material Science and Engineering, University of California Los Angeles, Los Angeles, California, United States

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3:00 PM - GG3.3
Multiscale Model for Microstructure Evolution in Multiphase Systems with Elastic Misfit.

Danny Perez 1 , Laurent Lewis 1
1 Département de physique, Université de Montréal, Montréal, Quebec, Canada

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3:15 PM - GG3.4
Calculation of Stacking Fault Energies Using DFT-based Nudged Elastic Band Methods and the General Trend of Twinnability in FCC metals.

Zhao-Hui Jin 1 , Scott Dunham 2 1 , Horst Hahn 1
1 Institut für Nanotechnologie, Forschungszentrum Karlsruhe, Karlsruhe Germany, 2 Department of Electrical Engineering, University of Washington, Seattle, Washington, United States

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3:30 PM -
BREAK

GG4: Linking across scales
Session Chairs
Noam Bernstein
Monday PM, November 27, 2006
Constitution B (Sheraton)

4:30 PM - GG4.1
Connecting the Motion of Atoms to Macroscopic Behavior in Studies of Fluid Flow and Solid Contact

Mark Robbins 1 2 , Xiaobo Nie 1 5 , Binquan Luan 1 , Jin Liu 2 , Jean-Francois Molinari 2 , Sangil Hyun 4 , Noam Bernstein 3 , Shiyi Chen 2
1 Physics & Astronomy, Johns Hopkins University, Baltimore, Maryland, United States, 2 Mechanical Engineering, Johns Hopkins University, Baltimore, Maryland, United States, 5 , National Institute of Standards and Technology, Gaithersburg, Maryland, United States, 4 School of Mechanical Engineering, Kyungpook National University, Daegu Korea (the Republic of), 3 Center for Computational Materials Science, Naval Research Laboratory, Washington, District of Columbia, United States

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4:45 PM - GG4.2
Linking First-principles Calculations to Al-Si Thermodynamic Modeling

Tao Wang 1 , Yi Wang 1 , Hui Zhang 1 , Long-Qing Chen 1 , Zi-Kui Liu 1
1 , PSU, University Park, Pennsylvania, United States

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5:00 PM - GG4.3
Vertical and Horizontal Communication across Scales in Materials Simulations: Spall Fracture in Al.

Jaime Marian 1 , Alejandro Mota 2 , Jaroslaw Knap 1 , Michael Ortiz 2
1 , Lawrence Livermore National Laboratory, Livermore, California, United States, 2 Division of Engineering and Applied Science, California Institute of Technology, Pasadena, California, United States

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5:15 PM - GG4.4
Extending the Time Scale of Molecular Dynamics Using Coupled Static-Dynamic Atomistic Method

Sergey Medyanik 1 2
1 Mechanical Engineering, Northwestern University, Evanston, Illinois, United States, 2 Mechanical and Materials Engineering, Washington State University, Pullman, Washington, United States

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5:30 PM - GG4.5
Time-reversible Born-Oppenheimer Molecular Dynamics.

Anders Niklasson 1 2 , Cj Tymczak 1 , Matt Challacombe 1
1 Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, United States, 2 Materials Science and Engineering, Royal Institute of Technology, Stockholm Sweden

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GG5: Poster Session: Multiscale Modeling I
Session Chairs
Maria Caturla
Alison Kubota
Monday PM, November 27, 2006
Exhibition Hall D (Hynes)

9:00 PM - GG5.10
Thermodynamic Investigation of Na-induced Embrittlement in Mg-Li Alloys.

Shengjun Zhang 1 2 , Qingyou Han 2 , Zi-Kui Liu 1
1 Department of Material Science and Engineering, The Pennsylvania State University, State College, Pennsylvania, United States, 2 Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

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9:00 PM - GG5.11
Fast Algorithms for Studying Polycrystalline Materials.

Mowei Cheng 1 , James Warren 1
1 , National Institute of Standards and Technology, Gaithersburg, Maryland, United States

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9:00 PM - GG5.12
Modeling the Deformation of Hierarchical Fractal Structures.

Monica Soare 1 , Catalin Picu 1
1 , Rensselaer Polytechnic Institute, Troy, New York, United States

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9:00 PM - GG5.13
Void Evolution via Coupled Creep, Diffusion and Electromigration in Confined Nano-interconnects.

Wei Lu 1 , Dongchoul Kim 1
1 Mechanical Engineering, University of Michigan, Ann Arbor, Michigan, United States

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9:00 PM - GG5.14
Exploring the 5D Configurational Space of Grain Boundaries in Aluminum: An ab-initio Based Multiscale Analysis.

Liverios Lymperakis 1 , Jörg Neugebauer 1
1 Computational Materials Design department, Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf Germany

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9:00 PM - GG5.16
The Effects of Small Misorientations in Modeling of FCC Polycrystal Deformations.

Stephen Kuchnicki 1 , Zisu Zhao 2 , Abhishek Bhattarcharyya 3 , Raul Radovitzky 2 , Alberto Cuitino 1
1 Mechanical and Aerospace Engineering, Rutgers University, Piscataway, New Jersey, United States, 2 Aeronautics and Astronautics, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 3 Materials Science and Engineering, Lehigh University, Bethlehem, Pennsylvania, United States

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9:00 PM - GG5.17
Inhomogeneous Plastic Deformation in Ni Bicrystal from Polychromatic Microdiffraction and Finite Element Simulations

Rozaliya Barabash 1 2 , J. Pang 1 , G. Ice 1 , W. Liu 3 , O. Barabash 1 , T. Ohashi 4
1 Materials Science and Technology Div., Oak Ridge National Laboratory, Oak Ridge TN, Tennessee, United States, 2 Center for Materials Processing, University of Tennessee, Knoxville, Tennessee, United States, 3 , Advanced Photon Source, Argonne, Illinois, United States, 4 , Kitami Institute of Technology, Kitami Japan

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9:00 PM - GG5.18
Analysis of Disconnections in Tilt Walls.

Sreekanth Akarapu 1 , Hussein Zbib 1
1 Mechanical and Materials Engineering, Washigton State University, Pullman, Washington, United States

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9:00 PM - GG5.20
Atomistic Simulations of Exothermic Explosive Reactions in Nanostructured Multilayer Films.

Shijin Zhao 1 , Timothy Germann 1 , Alejandro Strachan 2
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States, 2 , Purdue University, West Lafayette, Indiana, United States

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9:00 PM - GG5.21
Atomistic Modeling of Silica Nanosprings.

Lilian Davila 1 2 , Valerie Leppert 1 , Eduardo Bringa 2
1 School of Engineering, UC Merced, Merced, California, United States, 2 Chemistry and Materials Science, Lawrence Livermore National Laboratory, Livermore, California, United States

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9:00 PM - GG5.22
Effect of Surface Roughness on Remelting and Stresses During Splat Solidification.

Guosheng Ye 1 , Rajesh Khare 2 , Michael Gevelber 1 , Donald Wroblewski 2 , Soumendra Basu 1
1 Manufacturing Engineering, Boston University, Brookline, Massachusetts, United States, 2 Aerospace and Mechanical Engineering, Boston University, Boston, Massachusetts, United States

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9:00 PM - GG5.23
A Finite Temperature Quasicontinuum Method for Multiscale Analysis of Silicon Nanostructures.

Zhi Tang 2 , Narayana Aluru 2
2 Mechanical Science & Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States

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9:00 PM - GG5.24
Application of Geometrically Necessary Dislocations in the Modeling of Hardening Behavior of Crystals Containing Particles

Reza Shahbazian Yassar 1 , Sinisa Mesarovic 2 , David Field 2 , Mark Horstemeyer 1
1 Center for Advanced Vehicular Systems, Mississippi State University, Starkville, Mississippi, United States, 2 School of Mechanical and Materials Engineering, Washington State University, Pullman, Washington, United States

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9:00 PM - GG5.26
Modeling the Effect of Oxidation and Etching of Silicon Photonic Crystals.

Makhin Thitsa 1 , Haider Ali 1 , Feng Wu 1 , Kurt Peters 1 , Sacharia Albin 1
1 Department of Electrical and Computer Engineering, Old Dominion University, Norfolk, Virginia, United States

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9:00 PM - GG5.27
A Thermodynamic-Kinetic Study of Self-Interstitial Aggregation in Ion-Irradiated Silicon using Large-Scale Molecular Dynamics

Sumeet Kapur 1 , Talid Sinno 1
1 Chemical and Biomolecular Engineering, University of Pennsylvania, Philadelphia, Pennsylvania, United States

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9:00 PM - GG5.28
Modeling of Plastic Deformation Molecular Processes of an high-oriented Crystalline Polymer

Ulmas Gafurov 1
1 , Institute of Nuclear Physics, Tashkent Uzbekistan

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9:00 PM - GG5.3
Computer Simulation of Fracture in Aerogels.

Brian Good 1
1 Materials and Structures Division, NASA Glenn Research Center, Cleveland, Ohio, United States

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9:00 PM - GG5.31
Ultrafast Laser Induced Void Nucleation and Coalescence in Thin Cu Films.

Ben Torralva 1 , George Gilmer 1 , Michael Armstrong 1 , Steven Yalisove 2 , Jonathan Crowhurst 1 , Joseph Zaug 1 , Hector Lorenzana 1
1 Chemistry and Materials Science, Lawrence Livermore National Laboratory, Livermore, California, United States, 2 Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan, United States

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9:00 PM - GG5.4
Atomistic Investigation of Stimulated Dislocation Nucleation from Crack Tips.

Erik Bitzek 1 , Peter Gumbsch 1 2
1 izbs, University of Karlsruhe, Karlsruhe Germany, 2 , Fraunhofer Institut Werkstoffmechanik IWM, Freiburg Germany

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9:00 PM - GG5.5
Undissociated Screw Dislocation in Group IV Semiconductors: Glide or Shuffle-set?

Cai-Zhuang Wang 1 , Ju Li 2 , Kai-Ming Ho 1 , Sidney Yip 3
1 Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa, United States, 2 Department of Materials Science and Engineering, Ohio State University, Columbus, Ohio, United States, 3 Department of Nuclear Science and Engineering and Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

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9:00 PM - GG5.6
Dislocation Dynamics Simulations of High Strain Rate Deformation of FCC Cu.

Zhiqiang Wang 1 , Richard LeSar 1
1 , Los Alamos National Lab, Los Alamos, New Mexico, United States

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9:00 PM - GG5.7
The Effects of Various Segregated Solutes on the Embrittlement of bcc Fe Grain Boundaries by the First-Principles Calculation.

Masatake Yamaguchi 1 , Yutaka Nishiyama 2 , Motoyuki Shiga 1 , Hideo Kaburaki 1
1 Center for Computational Science and e-systems, Japan Atomic Energy Agency, Tokai, Ibaraki, Japan, 2 Department of Reactor Safety Research, Japan Atomic Energy Agency, Tokai, Ibaraki, Japan

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9:00 PM - GG5.8
First-Principles Calculations of the Adhesive and Mechanical Properties of Alumina/Ni and Alumina/Cu Interfaces and the Development of Interfacial Interatomic Potentials.

Masanori Kohyama 1 , Siqi Shi 1 , Shingo Tanaka 1 , Rui Yang 2 , Sergey Dmitriev 3 , Nobuhiro Yoshikawa 3
1 Research Institute for Ubiquitous Energy Devices, National Institute of Advanced Industrial Science and Technology, Ikeda, Osaka Japan, 2 Department of Computer Science, Australian National University, Canberra, Australian Capital Territory, Australia, 3 Institute of Industrial Science, The University of Tokyo, Meguro-ku, Tokyo, Japan

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9:00 PM - GG5.9
Simulation of Dislocation Relaxation in FCC Metals.

Yoshiaki Kogure 1 , Kei Sakieda 1 , Toshio Kosugi 1
1 Environmental Science, Teikyo University of Science and Technology, Uenohara, Yamanashi, Japan

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9:00 PM -
GG5.2 Transferred to GG12.9/EE8.9

9:00 PM -
GG5.19 Transferred to GG6.2

2006-11-28   Show All Abstracts

Symposium Organizers

Ram Devanathan Pacific Northwest National Laboratory
Maria Jose Caturla Universitat d’Alacant
Alison Kubota Lawrence Livermore National Laboratory
Alain Chartier CEA-Saclay
Simon Phillpot University of Florida
GG6: Hybrid Methods
Session Chairs
Simon Phillpot
Tuesday AM, November 28, 2006
Constitution B (Sheraton)

9:00 AM - **GG6.1
Embedding Quantum-Mechanics in an Interatomic Potential Simulation Using Local Energies.

Noam Bernstein 1 , Gabor Csanyi 2
1 Center for Computational Materials Science, Naval Research Lab, Washington, District of Columbia, United States, 2 Cavendish Laboratory, University of Cambridge, Cambridge United Kingdom

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9:30 AM - GG6.2
Interface Conditions for Coupled Atomistic and Continuum Models of Solids for Dynamics Problems at Finite Temperature.

Jerry Yang 1 , Weinan E  1 , Xiantao Li 2
1 Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey, United States, 2 Math Department, Penn State University, University Park, Pennsylvania, United States

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10:00 AM - GG6.4
Coarse Molecular-Dynamics Determination of the Onset ofStructural Transitions in Condensed Matter

Miguel Amat 1 , Ioannis Kevrekidis 2 , Dimitrios Maroudas 1
1 Department of Chemical Engineering, University of Massachusetts, Amherst, Massachusetts, United States, 2 Department of Chemical Engineering and Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey, United States

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10:15 AM - GG6.5
Atomistic Calculation of Free Energy.

Shenyang Hu 1 , Michael Baskes 1 , Lawrence Pratt 1 , Steven Valone 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States

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10:30 AM -
BREAK

GG7/JJ2: Joint Session: Radiation Damage
Session Chairs
Maria Caturla
Sergei Dudarev
Tuesday AM, November 28, 2006
Constitution B (Sheraton)

11:00 AM - GG7.1/JJ2.1
Modeling Radiation Damage Evolution in Fe-Cr Alloys.

Brian Wirth 1 , Hyon-Jee Lee 1 , Jae-Hyoek Shim 2 , Kevin Wong 1
1 Nuclear Engineering, University of California, Berkeley, Berkeley, California, United States, 2 , Korea Institute of Science and Technology, Seoul Korea (the Republic of)

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11:15 AM - GG7.2/JJ2.2
Multiscale Approach for Understanding Advanced Materials.

Wolfgang Hoffelner 1 , Maria Samaras 1 , Manuel Pouchon 1 , Jia Chao Chen 1 , Maximo Victoria 1 , Annick Froideval 1 , Botond Bako 1 , Roberto Iglesias 1
1 , Paul Scherrer Institiute, Villigen Switzerland

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11:30 AM - GG7.3/JJ2.3
From Interstitial Clusters to Interstitial Loops in Iron: A Multiscale Approach Based on First Principles.

Mihai-Cosmin Marinica 1 , Francois Willaime 1
1 SRMP, CEA/Saclay, Gif-sur-Yvette France

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11:45 AM - GG7.4/JJ2.4
Role of Trapping Impurities on He Desorption and Clustering in Irradiated a-Fe.

Christophe Ortiz 1 , María José Caturla 1 , François Willaime 2 , Chu Chun Fu 2
1 Departamento de Física Aplicada, University of Alicante, E-03690 Alicante, Alicante, Spain, 2 Service de Recherches Métallurgiques, CEA/Saclay, F-91191 Gif-sur-Yvette France

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12:00 PM - **GG7.5/JJ2.5
Multiscale Modelling of bcc-Fe Based Alloys for Nuclear Applications.

Lorenzo Malerba 1
1 RMO, SCK-CEN, Mol Belgium

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12:30 PM - GG7.6/JJ2.6
Ab Initio and Kinetic Rate Theory Modeling of 316SS with Oversized Solute Additions on Radiation-Induced Segregation.

Micah Hackett 1 , Gary Was 1
1 Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, Michigan, United States

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12:45 PM - GG7.7/JJ2.7
Behaviour of Irradiated hcp Zirconium Coupling Molecular Dynamics and Monte Carlo Simulations.

Cristina Arevalo 1 , Maria Caturla 1 , José Perlado 2
1 Instituto de Fusión Nuclear, UPM, madrid Spain, 2 Física Aplicada, Universidad de Alicante, Alicante Spain

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GG8: Defects and Diffusion
Session Chairs
Alain Chartier
Tuesday PM, November 28, 2006
Constitution B (Sheraton)

2:30 PM - **GG8.1
Modeling of Atomistic Processes in Semiconductors:from Defect Signatures to a Hierarchy of Annealing Mechanisms

Michel Bockstedte 1 2
1 Fisica de Materiales, Universidad de Pais Vasco, San Sebastian Spain, 2 Lst. Theor. Festkörperphysik, Universität Erlangen-Nürnberg, Erlangen Germany

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3:00 PM - GG8.2
Microscopic versus Macroscopic Activation Barriers for Diffusion in Solid Solutions.

Ramanathan Krishnamurthy 3 , David Srolovitz 1 , Mikhail Mendelev 2
3 Technology & Solutions Division, Caterpillar Inc., Peoria, Illinois, United States, 1 Department of Mechanical Engineering and Princeton Institute for the Science and Technology of Materials, Princeton University, Princeton, New Jersey, United States, 2 , Ames Laboratory, Ames, Iowa, United States

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3:15 PM - GG8.3
Oxygen Vacancies and Interstitials in Si-HfO2-Si Stacks: Formation and Diffusion.

Chunguang Tang 1 , Rampi Ramprasad 1
1 Department of Chemical, Materials and Biomolecular Engineering, university of connecticut, Storrs, Connecticut, United States

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3:30 PM - GG8.4
Crowdions in Bcc Transition Metals: From Electronic Structure to Mechanical Motion of Defects.

Duc Nguyen-Manh 1 , S. Dudarev 1
1 Theory and Modelling, EURATOM/UKAEA Fusion Association, Abingdon United Kingdom

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3:45 PM - GG8.5
Simulation of Self-healing Oxide Coatings.

Ivan Lazic 1 , Barend Thijsse 1
1 Materials Science and Engineering, Delft University of Technology, Delft Netherlands

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4:00 PM -
BREAK

GG9: Microstructure Evolution
Session Chairs
Alison Kubota
Tuesday PM, November 28, 2006
Constitution B (Sheraton)

4:30 PM - **GG9.1
Multiscale Simulation of Crystal Growth from Aqueous Solution.

Julian Gale 1 , Stefano Piana 1 , Franca Jones 1
1 Nanochemistry Research Institute, Curtin University of Technology, Perth, Western Australia, Australia

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5:00 PM - GG9.2
The Linkage of Molecular Dynamics to Phase Field Modeling of Solidification.

James Belak 1 , James Glosli 1 , Patrice Turchi 1 , Mehul Patel 1 , Fred Streitz 1
1 Physics, Lawrence Livermore National Laboratory, Livermore, California, United States

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5:15 PM - GG9.3
Phase-field Modeling of Void Evolution under Elastic-plastic Deformation.

Shenyang Hu 1 , Yulan Li 1 2 , Michael Baskes 1
1 MST, Los Alamos National Laboratory, Los Alamos, New Mexico, United States, 2 Dept. Mater. Sci. & Eng.MST, Pennsylvania State University, State College, Pennsylvania, United States

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5:30 PM - GG9.4
Phase-field Modeling of Surfactant Self-assembly.

Ming Tang 1 , W. Craig Carter 1
1 Dept. of Materials Science and Engineering, MIT, Cambridge, Massachusetts, United States

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2006-11-29   Show All Abstracts

Symposium Organizers

Ram Devanathan Pacific Northwest National Laboratory
Maria Jose Caturla Universitat d’Alacant
Alison Kubota Lawrence Livermore National Laboratory
Alain Chartier CEA-Saclay
Simon Phillpot University of Florida
GG10: Soft Condensed Matter
Session Chairs
Julian Gale
Wednesday AM, November 29, 2006
Constitution B (Sheraton)

9:00 AM - **GG10.1
Systematic Coarse-graining and Multiscale Modeling of Soft Matter.

Gregory Voth 1
1 Dept. of Chemistry, and Center for Biophysical Modeling and Simulation, University of Utah, Salt Lake City, Utah, United States

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9:30 AM - GG10.2
Coarse-Grained Modeling of the Mechanical Properties of Entangled Polymer Systems

Brian Pasquini 1 , Fernando Escobedo 1 , Yong Joo 1
1 Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York, United States

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9:45 AM - GG10.3
Multi-scale Simulation of the Formation and Fracture of Highly Cross-linked Network Polymers.

Chandrashekar Shankar 1 , John Kieffer 1
1 Material Science and Engineering, University of Michigan, Ann Arbor, Michigan, United States

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10:00 AM - GG10.4
A Method for the Determination of Anisotropic Macromolecular Configuration Properties from Atomistic Oligomeric Simulations.

Frederick Bernardin 1 , Gregory Rutledge 1
1 Chemical Engineering, MIT, Cambridge, Massachusetts, United States

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10:15 AM - GG10.5
First-principles Based Hierarchical Multi-scale Modeling of Tropocollagen Molecules.

Markus Buehler 1
1 Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

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10:30 AM - GG10.6
Explaining the Broadband Absorbance of Melanin.

Jennifer Riesz 1 , Ben Powell 1 , Ross McKenzie 1 , Paul Meredith 1
1 Physics, University of Queensland, Brisbane, Queensland, Australia

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10:45 AM -
BREAK

GG11: Dislocation Dynamics
Session Chairs
Nasr Ghoniem
Wednesday AM, November 29, 2006
Constitution B (Sheraton)

11:30 AM - **GG11.1
Multiscale Modeling of Dynamic Strain Aging in Al-Mg Alloys.

William Curtin 1
1 , Brown University, Providence, Rhode Island, United States

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12:00 PM - GG11.2
Dislocation Patterns: Short- vs. Long-range Stresses.

Ladislas Kubin 1 , Diego Gomez-Garcia 2 , Devincre Benoit 1
1 CNRS-ONERA, LEM, Chatillon Cedex France, 2 Departamento de Física de la Materia Condensada, Universidad de Sevilla, Sevilla Spain

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12:15 PM - GG11.3
Parallel Discrete Dislocation Dynamics: Stress Distribution in Polycrystalline Metallic Film.

Jochen Senger 1 , Werner Augustin 1 , Daniel Weygand 1 , Oliver Kraft 1 2 , Vincent Heuveline 3 , Peter Gumbsch 1 4
1 IZBS, University of Karlsruhe (TH), Karlsruhe Germany, 2 IMF II, Forschungszentrum Karlsruhe, Karlsruhe Germany, 3 IAM II / RZ, University of Karlsruhe (TH), Karlsruhe Germany, 4 IWM, Fraunhofer Institut für Werkstoffmechanik, Freiburg Germany

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12:30 PM - GG11.4
Strain Hardening Simulations Using Dislocation Dynamics.

Tom Arsenlis 1 , Vasily Bulatov 1 , Meijie Tang 1 , Moono Rhee 1 , Wei Cai 2 , Tomas Oppelstrup 1 , Gregg Hommes 1
1 , Lawrence Livermore National Laboratory, Livermore, California, United States, 2 Department of Mechanical Engineering, Stanford University, Palo Alto, California, United States

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12:45 PM - GG11.5
The Copper Hugoniot Curve: Molecular Dynamics Simulations and Comparison to Experiments.

Diana Yi 1 , Alison Kubota 1 , David Reisman 1 , Wilhelm Wolfer 1
1 , Lawrence Livermore National Lab, Livermore, California, United States

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GG12/EE8: Joint Session: Multiscale Approaches in Modeling Size Effects in Deformation
Session Chairs
William Curtin
Lyle Levine
Wednesday PM, November 29, 2006
Constitution B (Sheraton)

2:45 PM - GG12.2/EE8.2
Dislocation Density Based Modelling of Plastic Flow and Size-effects in Single Crystals.

Thomas Hochrainer 1 , Peter Gumbsch 1 2
1 Institut fuer Zuverlaessigkeit von Bauteilen und Systemen, izbs, Universitaet Karlsruhe (TH), Karlsruhe Germany, 2 , Fraunhofer Institut fuer Werkstoffmechanik, IWM, Freiburg Germany

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3:00 PM - **GG12.3/EE8.3
Three-dimensional Boundary Element- Dislocation Dynamics Modeling of Plastic Flow in Small Volumes.

Nasr Ghoniem 1 , Jaafar El-Awady 1
1 Mech & Aerospace, UCLA, Los Angeles, California, United States

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3:30 PM - GG12.4/EE8.4
Discrete Dislocation Dynamics Simulation fo Plasticity in Small Systems Using ParaDiS.

Meijie Tang 1 , Guanshui Xu 2 , Gregg Hommes 1
1 , Lawrence Livermore National Lab. , Livermore , California, United States, 2 Mechanical Engineering, UC Riverside, Riverside, California, United States

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3:45 PM -
BREAK

4:15 PM - **GG12.5/EE8.5
PMFDM: A Tool for Modeling Size Effects and Dislocation Microstructure in Mesoscale Plasticity.

Amit Acharya 1 , Anish Roy 1 , Saurabh Puri 1 , Ankur Sepaha 1
1 , Carnegie Mellon University, Pittsburgh, Pennsylvania, United States

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4:45 PM - GG12.6/EE8.6
Size Effects in the Creep of Ice Single Crystals in Torsion: Experiments and Modeling.

Vincent Taupin 1 , Satya Varadhan 2 , Juliette Chevy 3 , Claude Fressengeas 1 , Armand Beaudoin 2 , Paul Duval 3 , Maurine Montagnat 3
1 Laboratoire de Physique et Mecanique des Materiaux, Université Paul Verlaine - Metz / CNRS, Metz France, 2 Department of Mechanical and Industrial Engineering, University of Illinois at Urbana Champaign, Urbana, Illinois, United States, 3 Laboratoire de Glaciologie et Geophysique de l'Environnement, CNRS, Saint Martin d'Heres France

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5:00 PM - GG12.7/EE8.7
Hierarchical Modeling of Failure Mechanisms and Grain-Boundary Effects in Nanocrystalline Aggregates

Jibin Shi 1 , Mohammed Zikry 1 , A. Rajendran 1 , Donald Brenner 2 , Tarek Hatem 1
1 Mechanical and Aerospace Engineering, North Carolina State University, Raleigh, North Carolina, United States, 2 Materials Science, North Carolina State University, Raleigh, North Carolina, United States

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5:15 PM - GG12.8/EE8.8
Dislocation Nucleation During Nanoindentation of Aluminum.

Richard Wagner 1 , Li Ma 2 , Francesca Tavazza 2 , Lyle Levine 2
1 Ceramics Division, National Institute of Standards and Technology, Gaithersburg, Maryland, United States, 2 Metallurgy Division, National Institute of Standards and Technology, Gaithersburg, Maryland, United States

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5:30 PM - GG12.9/EE8.9
Molecular Dynamics Simulations of Grain Boundary Sliding: The Effect of Stress and Boundary Mis-Orientation.

Yue Qi 1 , Paul Krajewski 1
1 Materials & Processes Lab, GM R&D Center, Warren, Michigan, United States

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GG13: Poster Session: Multiscale Modeling II
Session Chairs
Alain Chartier
Ram Devanathan
Simon Phillpot
Wednesday PM, November 29, 2006
Exhibition Hall D (Hynes)

9:00 PM - GG13.1
Cooling Mechanism and Structural Change of Local Regions With a Different Cooling Rate of Excimer Laser Annealed Si.

Byoung-Min Lee 1 , Baek Seok Seong 1 , Hong Koo Baik 2 , Shinji Munetoh 3 , Teruaki Motooka 3
1 Neutron Physics Department, Korea Atomic Energy Research Institute, Daejeon Korea (the Republic of), 2 Department of Metallurgical Engineering, Yonsei University, Seoul Korea (the Republic of), 3 Department of Materials Science and Engineering, Kyushu University, Fukuoka Japan

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9:00 PM - GG13.10
Quantum Conductance of Metallic Carbon Nanotubes with Di-vacancy Under Stretching.

Xu Zhang 1 , Chong-yu Wang 1 , Wenhui Duan 1
1 Department of Physics, Tsinghua University, Beijing China

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9:00 PM - GG13.12
The Quenching of Carrier Generation in Semiconductors.

James Lavine 1 , William McColgin 1
1 , Eastman Kodak Company, Rochester, New York, United States

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9:00 PM - GG13.13
Dynamics of Interstitials and Clustering in Two-dimensional Systems.

De Nyago Tafen 1 , Laurent Lewis 1
1 Département de physique, Université de Montréal, Montréal (Québec), Quebec, Canada

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9:00 PM - GG13.14
CALPHAD Modeling of the Boron-Carbon System.

James Saal 1
1 Materials Science & Engineering, The Pennsylvania State University, State College, Pennsylvania, United States

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9:00 PM - GG13.15
Simulations of Multi-atom Vacancies in Diamond.

Miklos Kertesz 1 , Istvan Laszlo 2 , Yury Gogotsi 3
1 Department of Chemistry, Georgetown University, Washington, District of Columbia, United States, 2 Department of Theoretical Physics, Budapest Technical University, Budapest Hungary, 3 Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania, United States

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9:00 PM - GG13.16
Two-region Model for Etching and Deposition of SiO2 and Si in Fluorocarbon Plasmas.

Yeon Ho Im 1 , Hyun-Wook Ra 2 , Sang Hoon Kim 1 , Yoon Bong Hahn 1
1 School of Chemical Engineering and Technology and Nanomaterials Processing Reseaech Centre, Chonbuk National University, Jeonju, Jeonbuk, Korea (the Republic of), 2 Semiconductor Physics Research Center, Chonbuk National University, Jeonju, Jeonbuk, Korea (the Republic of)

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9:00 PM - GG13.17
Analytic Bond Order Potentials for the System Fe, Pt and FePt.

Michael Mueller 1 , Paul Erhart 1 , Karsten Albe 1
1 Institute of Materials Science, TU Darmstadt, Darmstadt Germany

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9:00 PM - GG13.18
Phase-field Modeling of Liquid-phase Sintering – Rigid Body Motion and Wetting.

Klara Gronhagen 1 , Walter Villanueva 2 , John Agren 1 , Gustav Amberg 2
1 Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm Sweden, 2 Department of Mechanics, Royal Institute of Technology, Stockholm Sweden

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9:00 PM - GG13.19
First-principles Phonon Investigation of Phase Stability in α- and β-rhombohedral Boron.

Shunli Shang 1 , Yi Wang 1 , Raymundo Arroyave 1 , Zi-Kui Liu 1
1 Department of Materials Science and Engineering, Pennsylvania State University, University Park, Pennsylvania, United States

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9:00 PM - GG13.2
Molecular Dynamics Simulations of Hydration, Dissolution and Nucleation Processes at the α-quartz Surface in Liquid Water.

Zhimei Du 1 2 , Nora de Leeuw 1 2
1 Department of Chemistry , University Collegeg London, London United Kingdom, 2 School of Crystallography, Birkbeck Collegeg, University of London, London United Kingdom

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9:00 PM - GG13.20
New Silicon MEAM Potentials for Simulations of Sputter Erosion of Si(001).

Maria Timonova 1 3 4 , Byeong-Joo Lee 2 , Barend Thijsse 1 3 4
1 Materials Science, TUDelft, Delft Netherlands, 3 , Netherlands Institute for Metals Research, Delft Netherlands, 4 , Stichting voor Fundamenteel Onderzoek der Materie (FOM), Utrecht Netherlands, 2 Materials Science and Engineering, Pohang University of Science and Technology, Pohang, Pohang 790-784, Korea (the Republic of)

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9:00 PM - GG13.21
Multi-scale Models of Magnetization Process in Composite Nano-structures.

Oleg Mryasov 2 , Oksana Chubykalo-Fesenko 1 , Felipe Garcia Sanchez 1 , Roy Chantrell 3
2 , Seagate Research, Pittsburgh, Pennsylvania, United States, 1 , Material Science Institute of Madrid, Madrid Spain, 3 , University of York, York United Kingdom

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9:00 PM - GG13.22
Calculation of Pre-exponential Factors for Surface Self-diffusion Within the Transition State Theory.

LingTi Kong 1 , Laurent Lewis 1
1 Departement de Physique et Regroupement Quebecois sur les Materiaux de Pointe, Universite de Montreal, C.P. 6128, Succursale Centre-Ville, Montreal, Quebec, Canada

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9:00 PM - GG13.3
Mechanisms of Diffusion and Structural Reconstruction of Tilt Grain Boundaries.

Mikhail Starostenkov 1 , Roman Rakitin 1 , Genady Poletaev 1
1 , ASTU, Barnaul Russian Federation

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9:00 PM - GG13.4
Coalescence Process of Platinum Nanoparticles Examined by Phase-field Simulation.

Shunsuke Yamakawa 1 , Shi-aki Hyodo 1
1 , Toyota Central R&D Labs., Inc., Nagakute, Aichi, Japan

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9:00 PM - GG13.5
Aggregatization of Interstitial Atoms.

Mikhail Starostenkov 1 , Mikhail Aksenov 1 , Gennady Poletaev 1
1 , ASTU, Barnaul Russian Federation

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9:00 PM - GG13.6
A Procedure of Determining Parameters to Expand Applicability of Modified Embedded Atom Method to Non-bulk Systems.

Kento Tokumaru 1 , Kunio Takahashi 1 , Yingchen Yin 1 , Shigeki Saito 2
1 Department of International Development Engineering, Tokyo Institute of Technology, Tokyo Japan, 2 Department of Mechanical and Aerospace Engineering, Tokyo Institute of Technology, Tokyo Japan

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9:00 PM - GG13.9
Growth Study of Nanocrystalline Ni3Al Alloy and Ni Using Molecular Dynamics.

Z. Zhang 1 , Xiang-Yang Liu 1 , X. Meng 1 , J. Wang 2 , H. Huang 2
1 Department of Materials Science and Engineering, Nanjing University, Nanjing 210093 China, 2 Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, New York, United States

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9:00 PM -
GG13.24 Transferred to GG3.2

9:00 PM -
GG13.25 Transferred to GG4.2

9:00 PM -
GG13.26 Transferred to GG3.1

9:00 PM -
GG13.28 Transferred to GG14.5/FF9.5

9:00 PM -
GG13.11 Transferred to GG15.4

2006-11-30   Show All Abstracts

Symposium Organizers

Ram Devanathan Pacific Northwest National Laboratory
Maria Jose Caturla Universitat d’Alacant
Alison Kubota Lawrence Livermore National Laboratory
Alain Chartier CEA-Saclay
Simon Phillpot University of Florida
GG14/FF9: Joint Session: Modeling Composite Materials
Session Chairs
Peter Anderson
Ram Devanathan
Thursday AM, November 30, 2006
Back Bay C (Sheraton)

9:30 AM - GG14.1/FF9.1
Atomistic Study of Structure and Failure of fcc/bcc Heterophase Boundaries

Adham Hashibon 1 2 , Peter Gumbsch 1 2 , Yuri Mishin 3 , Christian Elsässer 1
1 , Fraunhofer IWM , Freiburg Germany, 2 , IZBS, University of Karlsruhe, Karlsruhe Germany, 3 , George Mason University, Fairfax, Virginia, United States

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9:45 AM - GG14.2/FF9.2
Plasticity mechanisms of Cu/Nb nanofilaments: a Molecular Dynamics study

Ludovic Thilly 1 , Peter Derlet 2 , Helena Van Swygenhoven 2
1 Lab. Metallurgie Physique, University of Poitiers, Futuroscope France, 2 NUM ASQ, Paul Scherrer Institut, Villigen Switzerland

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10:00 AM - **GG14.3/FF9.3
On the Role of Interfaces in Providing Strength and Radiation Damage Resistance in Nanolayered Composites.

Richard Hoagland 1 , M. Demkowicz 1 , A. Misra 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States

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10:30 AM - GG14.4/FF9.4
Brittle-Ductile Transition in Heterogeneous Metallic Materials

Silvester Noronha 1 , Nasr Ghoniem 1
1 Mechanical & Aerospace Engineering, University of California Los Angeles, Los Angeles, California, United States

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10:45 AM - GG14.5/FF9.5
Influence of Mineral -polymer Interactions on Molecular Mechanics of Polymer in Composite Bone Biomaterials.

Rahul Bhowmik 1 , Kalpana Katti 1 , Dinesh Katti 1
1 Civil Engineering, North Dakota State University, Fargo, North Dakota, United States

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11:00 AM -
BREAK

GG15: Nanoscale Phenomena
Session Chairs
Karsten Albe
Thursday AM, November 30, 2006
Constitution B (Sheraton)

11:30 AM - **GG15.1
First Principles Calculations for Nanoscale Capacitors.

Nicola Spaldin 1 , Massimiliano Stengel 1
1 Materials Department, University of California, Santa Barbara, California, United States

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12:00 PM - GG15.2
On the Dimensional Reduction of the Structure Problem of Nanoscale Materials.

Dan Negrut 3 , Srujan Rokkam 1 , Mihai Anitescu 4 , Peter Zapol 5 , Anter El-Azab 1 2
3 Mechanical Engineering , University Wisconsin - Madison, Madison, Wisconsin, United States, 1 Mechanical Engineering, Florida State University, Tallahassee, Florida, United States, 4 Mathematics and Computer Science Division, Argonne National Laboratory, Argonne, Illinois, United States, 5 Materials Science Division, Argonne National Laboratory, Argonne, Illinois, United States, 2 School of Computational Science, Florida State University, Tallahassee, Florida, United States

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12:15 PM - GG15.3
Charge Optimized Many-Body (COMB) Potential for the Silicon-Silica System.

Jianguo Yu 1 , Susan Sinnott 1 , Simon Phillpot 1
1 Materials science and engineering, University of Florida, Gainesville, Florida, United States

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12:30 PM - GG15.4
Multiscale Modeling of Frictional Behavior of Highly-Ordered Carbon Nanotube/Ceramic Nanocomposites

Zhenhai Xia 1
1 Department of Mechanical Engineering, University of Akron, Akron, Ohio, United States

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GG16: Nanoparticles
Session Chairs
Anter El Azab
Thursday PM, November 30, 2006
Constitution B (Sheraton)

2:30 PM - **GG16.1
Atomic Scale Modeling of Functional Nanoparticles.

Karsten Albe 1
1 Inst. f. Materialwissenschaft, TU Darmstadt, Darmstadt Germany

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3:00 PM - GG16.2
Multiscale Modeling of Growth and Structure of Silicon Nanoparticles in an Oxide Matrix.

Gyeong Hwang 1 , Decai Yu 1 , Sangheon Lee 1
1 Chemical Engineering, The University of Texas at Austin, Austin, Texas, United States

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3:15 PM - GG16.3
Multiscale Modeling of Silicon Nanocrystals Embedded in Amorphous Silicon Dioxide.

Dundar Yilmaz 1 , Ceyhun Bulutay 1
1 Department of Physics, Bilkent University, Ankara Turkey

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3:30 PM - GG16.4
Molecular Dynamics Simulation of Nanoparticle Chain Aggregate Sintering.

Takumi Hawa 2 1 , Michael Zachariah 2 3 1
2 Mechanical Engineering, University of Maryland, College Park, Maryland, United States, 1 Process Measurements Division, NIST, Gaithersburg, Maryland, United States, 3 Chemistry, University of Maryland, College Park, Maryland, United States

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