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2007 MRS Fall Meeting & Exhibit

November 26 - 30, 2007  | Boston
Meeting Chairs:
 Duane Dimos, Mary Galvin, David Mooney, Konrad Samwer

Symposium E : Theory, Modeling, and Numerical Simulation of Multiphysics Materials Behavior

2007-11-26   Show All Abstracts
E1: Diffusion I
Session Chairs
Dane Morgan
Monday PM, November 26, 2007
Constitution B (Sheraton)

9:00 AM - **E1.1
Diffusion in Intermetallics Using On-the-fly Kinetic Monte Carlo.

Murray Daw 1 , Erdi Bleda 1 , Xing Gao 1
1 Dept of Physics, Clemson, Clemson, South Carolina, United States

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9:30 AM - E1.2
Kinetic Monte Carlo Simulations of Defect Diffusion in hcp alpha-Zirconium.

Cristina Arevalo 1 3 , Jose Perlado 1 , Maria Caturla 2
1 , Fusion Nuclear Institute, madrid Spain, 3 , Escuela Técnica Superior de Ingenieros, Sevilla Spain, 2 , Universidad de Alicante, Alicante Spain

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9:45 AM - E1.3
Kinetic Monte-Carlo Simulation of the Effect of Strain Field on Hydrogen Diffusion in hcp Zr.

Kenichi Nakashima 1 , Naoki Soneda 1 , Akiyoshi Nomoto 1 , Misako Iwasawa 1
1 Materials Science Research Laboratory, Central Research Institute of Electric Power Industry, Komae, Tokyo, Japan

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10:00 AM - **E1.4
The Lattice Monte Carlo Method for Addressing Mass and Thermal Transport Problems in Materials.

Irina Belova 1 , Graeme Murch 1
1 School of Engineering, The University of Newcastle, Callaghan, New South Wales, Australia

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10:30 AM - E1.5
In-diffusion and Out-diffusion of Oxygen in Ag-MgO Composites: Analysis with Finite Element and Monte Carlo Methods.

Irina Belova 1 , Andreas Oechsner 2 1 , Graeme Murch 1
1 School of Engineering, The University of Newcastle, Callaghan, New South Wales, Australia, 2 Department of Applied Mechanics, Technical University of Malaysia, Skudai, Johor , Malaysia

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10:45 AM - *
COFFEE BREAK

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E2: Diffusion II
Session Chairs
Graeme Murch
Monday PM, November 26, 2007
Constitution B (Sheraton)

11:15 AM - E2.1
Quantitative Modeling of Self-Interstitial Diffusion in Silicon.

N. Modine 1
1 1132, Sandia National Labs, Albuquerque, New Mexico, United States

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11:30 AM - E2.2
Diffusion of H and C through Fe Alloys.

Donald Johnson 1 , Emily Carter 2 3
1 Chemistry, Princeton University, Princeton, New Jersey, United States, 2 Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey, United States, 3 Program in Applied and Computaitonal Mathematics, Princeton University, Princeton, New Jersey, United States

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11:45 AM - **E2.3
Determination of Multicomponent Interdiffusion Coefficients and its Applications.

Yongho Sohn 1
1 AMPAC-MMAE, University of Central Florida, Orlando, Florida, United States

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12:15 PM - E2.4
Oxygen Diffusion in δ-Bi2O3: A Molecular Dynamics and Density Functional Theory Approach.

Dilpuneet Aidhy 1 , Susan Sinnott 1 , Juan Nino 1 , Eric Wachsman 1 , Simon Phillpot 1
1 Department of Materials Science and Engineering, University of Florida, Gainesville, Florida, United States

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12:30 PM - E2.5
Ab initio Study of Surface and Surface Oxygen Diffusion Properties of LaMnO3.

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

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12:45 PM - E2.6
Cation Migration Processes in Magnesium Aluminate Spinel.

Samuel Murphy 1 , Jonathan Ball 1 , Grimes Robin 1 , Blas Uberuaga 2 , Kurt Sickafus 2 , Roger Smith 3
1 Materials, Imperial College London, London United Kingdom, 2 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States, 3 Department of Mathematical Science, Loughborough University, Loughborough United Kingdom

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E3: Microstructural Evolution
Session Chairs
Veena Tikare
Monday PM, November 26, 2007
Constitution B (Sheraton)

2:30 PM - **E3.1
Nucleation and Growth of Thin Films and Minerals.

John Harding 1
1 Engineering Materials, University of Sheffield, Sheffield United Kingdom

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3:00 PM - E3.2
Heterogeneous Nucleation in Alloys using MCCask, a Parallel Monte Carlo Code in the Off-lattice Transmutation Ensemble.

Babak Sadigh 1 , Enrique Martinez 1 , Alfredo Caro 1 , Luis Zepeda-Ruiz 1 , Magdalena Caro 1 , Edmundo Lopasso 2
1 , Lawrence Livermore National Laboratory, Livermore, California, United States, 2 , Centro Atomico Bariloche, 8400 Bariloche Argentina

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3:15 PM - E3.3
Kinetics of Precipitation in Fe-Cu Alloys: a Multiscale Modelling.

Frederic Soisson 1 , Chu Chun Fu 1
1 , CEA Saclay, Gif-sur-Yvette France

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3:30 PM - E3:MicroEvol
E3.4 Transferred to *E11.1

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3:45 PM - E3.5
Molecular Theory of Ostwald Ripening.

Victor Burlakov 1
1 Materials, University of Oxford, Oxford United Kingdom

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4:00 PM - *
COFFEE BREAK

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