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Fall 2008 Logo2008 MRS Fall Meeting & Exhibit

December 1-5, 2008 | Boston
Meeting Chairs:
 S. Ashok, Shenda M. Baker, Michael R. Fitzsimmons, Young-Chang Joo

Symposium W : Computational Materials Design via Multiscale Modeling

2008-12-01   Show All Abstracts

Symposium Organizers

Yue Qi General Motors R&D and Planning
H. Eliot Fang Sandia National Laboratories
Nick Reynolds Accelrys
Zi-Kui Liu The Pennsylvania State University
W1: New Approaches Toward Multiscale Matierals Design
Session Chairs
H. Eliot Fang
Yue Qi
Monday PM, December 01, 2008
Constitution B (Sheraton)

9:30 AM - **W1.1
Multiscale Modeling in Multilevel Materials Design.

David McDowell 1
1 School of Materials Science & Engineering, Georgia Institute of Technology, Atlanta, Georgia, United States

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10:00 AM - **W1.2
The Prediction of Crystal Structure with Knowledge Methods as a Crucial Ingredient for Computational Materials Design.

Gerbrand Ceder 1 , Geoffroy Hautier 1 , Chris Fischer 1
1 , MIT, Cambridge, Massachusetts, United States

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10:30 AM - W1.3
From Molecular Grand-canonical Density Functional Theory towards the Rational Multiscale Design of Chemical Compounds from First Principles.

Anatole Lilienfeld 1
1 Multiscale Dynamic Material Modeling Department, Sandia National Laboratories, Albuquerque, New Mexico, United States

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10:45 AM - W1.4
Green's Function Molecular Dynamics: Applications to Tribology and Contact Mechanics.

Ling Ti Kong 1 , Carlos Campana 1 2 , Colin Denniston 1 , Martin Muser 1
1 Applied Mathematics, University of Western Ontario, London, Ontario, Canada, 2 , CANMET-Materials Technology Laboratory, Natural Resources Canada, Ottawa, Ontario, Canada

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11:00 AM - W1: Multi1

11:30 AM - W1.5
Enhancing Molecular Dynamics to Capture Electronic Effects.

Normand Modine 1 , Reese Jones 1 , David Olmsted 1 , Jeremy Templeton 1 , Gregory Wagner 1 , Ryan Hatcher 2 , Matthew Beck 3
1 , Sandia National Laboratories, Albuquerque, New Mexico, United States, 2 , Lockheed Martin Advanced Technology Laboratories, Cherry Hill, New Jersey, United States, 3 , Vanderbilt University, Nashville, Tennessee, United States

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11:45 AM - W1.6
Coupled Quantum Mechanics and Finite-Element Simulations of Mechanical Properties of Defects.

Noam Bernstein 1 , Viacheslav Sorkin 2 , Ellad Tadmor 2 , Gabor Csanyi 3
1 Center for Computational Materials Science, Naval Research Laboratory, Washington, District of Columbia, United States, 2 Aerospace Engineering and Mechanics, University of Minnesota, Minneapolis, Minnesota, United States, 3 Engineering Laboratory, Cambridge University, Cambridge United Kingdom

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12:15 PM - W1.8
Phase-field Modeling of Reactive Fluid Flow with Solute Precipitation and Dissolution.

Zhijie Xu 1 , Paul Meakin 1
1 , Idaho National Lab, Idaho Falls, Idaho, United States

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12:30 PM - W1.9
Recursive Coarse-Grained Particle Method for Inhomogeneous Materials.

Takahide Nakamura 1 2 , Ryo Kobayashi 1 2 , Shuji Ogata 1 2
1 Department of Scientific and Engineering Simulation, Nagoya Institute of Technology, Nagoya Japan, 2 CREST, Japan Science and Technology Agency, Saitama Japan

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12:45 PM - W1.10
Computational Materials Design with the Configurational Forces Concept.

Otmar Kolednik 1 5 , Jozef Predan 2 , Narendra Simha 3 , Dieter Fischer 4 5
1 , Erich Schmid Institute of Materials Science, Austrian Academy of Sciences, Leoben Austria, 5 , Materials Center Leoben Forschung GmbH, Leoben Austria, 2 Faculty of Mechanical Engineering, University of Maribor, Maribor Slovenia, 3 Department of Orthopaedic Surgery, University of Minnesota, Minneapolis, Minnesota, United States, 4 Institute of Mechanics, Montanuniversität Leoben, Leoben Austria

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W2: Material