Meetings & Events

Publishing Alliance

MRS publishes with Springer Nature

 

Fall 2007 logo

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

Show Abstract

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

Show Abstract

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

Show Abstract

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

Show Abstract

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

Show Abstract

10:45 AM - *
COFFEE BREAK

Show Abstract

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

Show Abstract

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

Show Abstract

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

Show Abstract

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

Show Abstract

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

Show Abstract

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

Show Abstract

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

Show Abstract

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

Show Abstract

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

Show Abstract

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

Show Abstract

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

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

Show Abstract

4:00 PM - *
COFFEE BREAK

Show Abstract

E4: Evolution of Microstructure and Properties
Session Chairs
Frederic Soisson
Monday PM, November 26, 2007
Constitution B (Sheraton)

4:30 PM - E4.1
Quantitative Phase Field Model for Diffusion-controlled Microstructural Evolutions in the Solid State.

Arnoldo Badillo 1 , Robert Averback 1 , Pascal Bellon 1
1 Materials Science and Engineering, UIUC, Urbana, Illinois, United States

Show Abstract

4:45 PM - E4.2
Combined Experimental and Computational Investigation of Microstructural Plasticity.

Luke Brewer 1 , Corbett Battaile 3 , W. Counts 2 , Thomas Buchheit 4
1 Materials Characterization, Sandia National Laboratories, Albuquerque, New Mexico, United States, 3 Computational Materials Science and Engineering, Sandia National Laboratories, Albuquerque, New Mexico, United States, 2 Microstructure Physics and Metal Forming, Max-Planck-Institut für Eisenforschung GmbH , Dusseldorf Germany, 4 Microsystem Materials, Sandia National Laboratories, Albuquerque, New Mexico, United States

Show Abstract

5:00 PM - E4.3
Modeling the Effect of Particle Size Distribution on Platinum Surface Area Loss in PEMFC Cathodes.

Edward Holby 1 , Dane Morgan 1 , Wenchao Sheng 2 , Yang Shao-Horn 2
1 Materials Science Program, University of Wisconsin-Madison, Madison, Wisconsin, United States, 2 , Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

Show Abstract

5:15 PM - E4.4
Relaxation of Biaxial Strain in Ultra-Thin Films of Face-centered Cubic Metals through Ductile Void Growth, Grain Nucleation, and Structural Phase Transitions.

Kedarnath Kolluri 1 , M. Rauf Gungor 1 , Dimitrios Maroudas 1
1 Chemical Engineering, University of massachusetts, Amherst, Massachusetts, United States

Show Abstract

5:30 PM - E4.5
Simulation of the Columnar-to-Equiaxed Transition in Alloy Solidification -- the Effect of Alloy Solidification Range, Nucleation Undercooling and Density of Nuclei on the Transition.

Huijuan Dai 1 , Hongbiao Dong 1 2 , Helen Atkinson 1 , Peter Lee 3
1 Department of Engineering, University of Leicester, Leicester United Kingdom, 2 Precision Casting Facility, Rolls-Royce plc., Derby United Kingdom, 3 Department of Materials, Imperial College London, London United Kingdom

Show Abstract

5:45 PM - E4.6
Abnormal Grain Growth of Fe-3%Si Steel Approached by Solid-State Wetting Mechanism.

Kyung-Jun Ko 1 , Pil-Ryung Cha 2 , Jong-Tae Park 3 , Jae-Kwan Kim 3 , Nong-Moon Hwang 1
1 Material Science and Engineering, Seoul National University, Seoul Korea (the Republic of), 2 Advanced Materials Engineering, Kook-Min University, Seoul Korea (the Republic of), 3 POSCO Technical Research Laboratories, POSCO, Pohang Korea (the Republic of)

Show Abstract

2007-11-27   Show All Abstracts
E5/T5: Joint Session: Modeling Defects in Nuclear Materials I
Session Chairs
Blas Uberuga
Tuesday AM, November 27, 2007
Constitution B (Sheraton)

9:30 AM - **E5.1/T5.1
Defects and Impurities in Nuclear Materials from First Principles.

Chu Chun Fu 1 , F. Willaime 1
1 DEN/DMN, SRMP-CEA, Sacaly, Gif sur Yvette France

Show Abstract

10:00 AM - **E5.2/T5.2
Computer Simulation of Defect Properties in Irradiated Metals.

David Bacon 1 , Alexander Barashev 1 , Andrew Calder 1 , Yuri Osetsky 2
1 Engineering, University of Liverpool, Liverpool United Kingdom, 2 , Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

Show Abstract

10:30 AM - E5.3/T5.3
Ab initio-based Radiation-induced Segregation Modeling in Fe-Ni-Cr Alloys.

Julie Tucker 1 , Todd Allen 1 , Dane Morgan 2
1 Nuclear Engineering & Engineering Physics, University of Wisconsin - Madison, Madison, Wisconsin, United States, 2 Materials Science and Engineering, Univerisity of Wisconsin - Madison, Madison, Wisconsin, United States

Show Abstract

10:45 AM - E5.4/T5.4
Microstructural Evolution Under High Flux Irradiation of Dilute Fe-CuNiMnSi Alloys Studied by Atomic Kinetic Monte Carlo Model – Effect of the Self Interstitials.

Christophe Domain 1 2 , Edwige Vincent 1 2 , Raoul Ngayam Happy 2 1 , Charlotte Becquart 2
1 MMC, EDF R&D, Moret sur Loing France, 2 Laboratoire de Métallurgie Physique et Génie des Matériaux, UMR 8517, Villeneuve d'Ascq France

Show Abstract

11:00 AM - *
COFFEE BREAK

Show Abstract

E6/T6: Joint Session: Modeling Defects in Nuclear Materials II
Session Chairs
Irina Belova
Tuesday PM, November 27, 2007
Constitution B (Sheraton)

11:30 AM - **E6.1/T6.1
Multi-Scale Simulations of Ion-Solid Interactions in SiC and GaN.

Fei Gao 1 , William Weber 1 , Haiyan Xiao 2 3 , Zhouwen Rong 1 , Yanwen Zhang 1 , Ram Devanathan 1 , Lumin Wang 2 , Xiaotao Zu 3
1 MS K8-93, Pacific Northwest National Laboratory, Richland, Washington, United States, 2 Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, Michigan, United States, 3 Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, Sichuan, China

Show Abstract

12:00 PM - E6.2/T6.2
Defect Structure and Stability in Uranium and Zirconium Nitrides.

Robin Grimes 1 , Eugene Kotomin 2
1 materials, Imperial College London, London United Kingdom, 2