Meetings & Events

Publishing Alliance

MRS publishes with Springer Nature

 

Corporate Partners

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 Joint Research Centre, Institute for Transuranic Elements, Karlsruhe Germany

Show Abstract

12:15 PM - E6.3/T6.3
Insights into Radiation Tolerance of Ceramics from Large Scale Molecular Dynamics Simulations.

Ram Devanathan 1 , William Weber 1
1 Fundamental Science Directorate, Pacific Northwest National Laboratory, Richland, Washington, United States

Show Abstract

12:30 PM - **E6.4/T6.4
Molecular Dynamics Simulation of Irradiation Induced Phase Transition in MgAl2O4.

Alain Chartier 1 , Tomokazu Yamamoto 2 1 , Kazuhiro Yasuda 2 , Constantin Meis 3 , Kenichi Shiiyama 2 , Syo Matsumura 2
1 , CEA-Saclay, Gif-Sur-Yvette France, 2 , Kyushu University, Fukuoka Japan, 3 , INSTN, Gif-Sur-Yvette France

Show Abstract

E7/T7: Joint Session: Modeling Microstructural Evolution in Irradiated Materials I
Session Chairs
Chu Chun Fu
Tuesday PM, November 27, 2007
Constitution B (Sheraton)

2:30 PM - **E7.1/T7.1
Atomistic Simulations and Continuum Modeling of Microstructural Evolutions Driven by Irradiation.

Pascal Bellon 1 , Pavel Krasnochtchekov 1 , Arnoldo Badillo 1 , Charles Enloe 1 , Robert Averback 1
1 Materials Science and Engineering, university of Illinois, Urbana, Illinois, United States

Show Abstract

3:00 PM - E7.2/T7.2
Multi-Physics Simulation of Grain Restructuring in Fast Reactor Nuclear Fuels.

Veena Tikare 1 , Timothy Bartel 1 , Mark Lusk 2 , Steven Wright 1
1 , Sandia National Laboratories, Albuquerque, New Mexico, United States, 2 , Colorado School of Mines, Golden, Colorado, United States

Show Abstract

3:15 PM - E7.3/T7.3
Computer Simulation of Helium Gas Bubbles in Uranium Dioxide.

David Parfitt 1 , Robin Grimes 1 , Kaajal Desai 1
1 Department of Materials, Imperial College London, London United Kingdom

Show Abstract

3:30 PM - E7.4/T7.4
Reactor Transient Material Instability Models for High Temperature and High Burn-up Nuclear Fuel.

Ray Stout 1
1 , Rho Beta Sigma Affaires, Livermore, California, United States

Show Abstract

3:45 PM - E7.5/T7.5
Phase Field Modeling of the Effect of Irradiation Damage on Thermal Conductivity at the Microstructural Scale.

Paul Millett 1 , Michael Pernice 2 , Tapan Desai 1 , Dieter Wolf 1
1 Material Sciences Dept., Idaho National Laboratory, Idaho Falls, Idaho, United States, 2 Center for Advanced Modeling and Simulation, Idaho National Laboratory, Idaho Falls, Idaho, United States

Show Abstract

4:00 PM - E7/T7:JointIM1
COFFEE BREAK

Show Abstract

E8/T8: Joint Session: Modeling Microstructural Evolution in Irradiated Materials II
Session Chairs
Pascal Bellon
Tuesday PM, November 27, 2007
Constitution B (Sheraton)

4:15 PM - **E8.1/T8.1
Effect of Strain Field on the Microstructural Evolution in Irradiated Fe: Kinetic Monte Carlo Study.

Naoki Soneda 1 , Kenichi Nakashima 1 , Akiyoshi Nomoto 1 , Akiyuki Takahashi 2 , Toshiharu Ohnuma 1 , Kenji Nishida 1 , Kenji Dohi 1
1 Materials Science Research Laboratory, CRIEPI, Komae, Tokyo, Japan, 2 Department of Mechanical Engineering, Tokyo University of Science, Noda, Chiba, Japan

Show Abstract

4:45 PM - **E8.2/T8.2
On the Role of Helical Turns in the Formation of Clear Bands in Irradiated Metals.

Thomas Nogaret 1 , Marc Fivel 1 , David Rodney 1
1 SIMAP, INP Grenoble, Saint Martin d Heres France

Show Abstract

5:15 PM - E8.3/T8.3
Structure and Defect Stability of Calcium Phosphate Minerals.

Emily Michie 1 , Robin Grimes 1
1 Materials, Imperial College London, London United Kingdom

Show Abstract

5:30 PM - E8.4/T8.4
Dynamics of Irradiation-induced Nano-fiber Formation in Germanium.

Kun-Dar Li 1 , Wei Lu 3 , Lumin Wang 1 2
1 Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan, United States, 3 Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan, United States, 2 Department of Nuclear Engineering & Radiological Science, University of Michigan, Ann Arbor, Michigan, United States

Show Abstract

5:45 PM - E8.5/T8.5
Physics Mechanisms Involved in the Formation and Recrystallization of Amorphous Regions in Si through ion Irradiation.

Ivan Santos 1 , Luis Marques 1 , Lourdes Pelaz 1 , Pedro Lopez 1 , Maria Aboy 1
1 Departamento de Electronica, University of Valladolid, Valladolid, Valladolid, Spain

Show Abstract

2007-11-28   Show All Abstracts
E9: Electronic and Atomistic Methods
Session Chairs
Carlo Massobrio
Wednesday AM, November 28, 2007
Constitution B (Sheraton)

9:30 AM - E9.1
A Density Functional Theory Assessment of the Synergy between He and H in Tungsten.

Charlotte Becquart 1 , Christophe Domain 2 1
1 UMR 8517, Laboratoire de Métallurgie Physique et Génie des Matériaux, Villeneuve d'Ascq Cédex France, 2 MMC, EDF, Moret sur Loing France

Show Abstract

9:45 AM - E9.2
The Effect of Sr and Co Substitutions on the Performance of LaFeO3 for Solid Oxide Fuel Cell Cathodes: Predictions of Density Functional Theory Calculations.

Chanwoo Lee 1 , Eric Wachsman 1 , Simon Phillpot 1 , Ram Devanathan 2 , Susan Sinnott 1
1 Department of Materials Science and Engineering, University of Florida, Gainesville, Florida, United States, 2 Fundamental Science Directorate, Pacific Northwest National Laboratory, Richland, Washington, United States

Show Abstract

10:00 AM - E9.3
Valence-Dependent Bond-Order Potentials for Modelling Ni-based Superalloys.

Thomas Hammerschmidt 1 , Ralf Drautz 1 , David Pettifor 1
1 Department of Materials, University of Oxford, Oxford United Kingdom

Show Abstract

10:15 AM - E9.4
Valence-dependent Analytic Bond-order Potential for Magnetic Transition Metals.

Ralf Drautz 1 , David Pettifor 1
1 Department of Materials, University of Oxford, Oxford United Kingdom

Show Abstract

10:30 AM - **E9.5
Understanding the Electronic Properties of Si(111)-7x7.

Xin Xu 1
1 Chemistry, State Key Lab for Phys Chem of Solid Surf, Xiamen, Fujian, China

Show Abstract

11:00 AM - *
COFFEE BREAK

Show Abstract

E10: Atomistic Methods I
Session Chairs
Julie Tucker
Wednesday PM, November 28, 2007
Constitution B (Sheraton)

11:30 AM - **E10.1
Extending the Size Scale in Accelerated Molecular Dynamics Methods.

Arthur Voter 1
1 Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, United States

Show Abstract

12:00 PM - E10.2
Specifying Markov Chains for Efficient Kinetic Monte Carlo Acceleration.

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

Show Abstract

12:15 PM - E10.3
An Event-Driven Hybrid MD/DSMC Algorithm: Hydrodynamics of Polymer Chains in Shear Flow.

Aleksandar Donev 1 , Alejandro Garcia 2 , Berni Alder 3
1 Lawrence Postdoctoral Fellow, Lawrence Livermore National Labs, Livermore, California, United States, 2 Dept. Physics & Astronomy, San Jose State Univ., San Jose, California, United States, 3 , Lawrence Livermore National Labs, Livermore, California, United States

Show Abstract

12:30 PM - E10.4
Precipitation, Segregation, and the Origin of Corrosion Resistance of FeCr Alloys.

Magdalena Caro 1 , Paul Erhart 1 , Alfredo Caro 1
1 , LLNL, Livermore, California, United States

Show Abstract

E11: Atomistic Methods II
Session Chairs
Normand Modine
Wednesday PM, November 28, 2007
Constitution B (Sheraton)

2:30 PM - **E11.1
Short-range Order and Precipitation in Fe-rich Fe–Cr Alloys.

Paul Erhart 1 , Alfredo Caro 1 , Magdalena Serrano de Caro 1 , Babak Sadigh 1
1 Chemistry, Materials and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California, United States

Show Abstract

3:00 PM - **E11.2
Atomic-scale Modelling of Materials: A Prerequisite to Any Multi-scale Approach to Structural and Dynamical Properties.

Carlo Massobrio 1
1 , IPCMS, Strasbourg France

Show Abstract

3:30 PM - E11.3
Molecular Dynamics Simulations of the Intercalation of Li Ions into a Graphite Anode Material.

Ibrahim Abou Hamad 1 , Mark Novotny 1 2
1 HPC<sup>2</sup>, Center for Computational Sciences, Mississippi State University, Starkville, Mississippi, United States, 2 Department of Physics & Astronomy, Mississippi State University, Starkville, Mississippi, United States

Show Abstract

3:45 PM - E11.4
Coarse-Grained Molecular Dynamics Simulations of Nano-Particle Internalization into Bilayer Membranes.

Sulin Zhang 1 , Ju Li 2 , George Lykotrafitis 3 , Subra Suresh 3
1 Department of Engineering Science and Mechanics, Pennsylvania State University, University Park, Pennsylvania, United States, 2 Department of Materials Science and Engineering, Ohio State University, Columbus, Ohio, United States, 3 Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

Show Abstract

4:00 PM - *
COFFEE BREAK

Show Abstract

E12: Atomistic Methods III
Session Chairs
Magdalena Caro
Wednesday PM, November 28, 2007
Constitution B (Sheraton)

4:30 PM - E12.1
A Molecular Dynamics Study of Model Energetic Crystals under Shock Loading.

Yunfeng Shi 1 , Donald Brenner 1
1 Department of Materials Science and Engineering, North Carolina State Univ., Raleigh, North Carolina, United States

Show Abstract

4:45 PM - E12.2
A Molecular Dynamics Study of the Deposition of SrTiO3 Thin Films.

Jennifer Wohlwend 1 , Rakesh Behera 1 , Cosima Boswell 1 , Simon Phillpot 1 , Susan Sinnott 1
1 Materials Science and Engineering , University of Florida, Gainesville, Florida, United States

Show Abstract

5:00 PM - E12.3
Oxygen in Al Grain Boundaries: A Molecular Dynamics Study.

Andreas Elsener 1 , Olivier Politano 2 , Peter Derlet 1 , Helena Van Swygenhoven 1
1 , Paul Scherrer Institute, Villigen Switzerland, 2 , Université de Bourgogne, Dijon France

Show Abstract

5:15 PM - E12.4
Molecular Dynamics Simulation of Phase Transformations and Diffusion in Pure Zr.

Mikhail Mendelev 1 , Graeme Ackland 2
1 MEP, Ames Laboratory, Ames, Iowa, United States, 2 School of Physics, University of Edinburgh, Edinburgh, Scotland, United Kingdom

Show Abstract

5:30 PM - E12.5
Al2O3/Ti(C,N) – Interface and Growth Study from ab initio Density Functional Calculations.

Jochen Rohrer 1 , Carlo Ruberto 2 , Per Hyldgaard 1
1 BioNano Systems Laboratory, Dep. of Microtechnology and Nanoscience, Chalmers University of Technology, Göteborg Sweden, 2 Materials and Surface Theory Group, Dep. of Applied Physics, Chalmers University of Technology, Göteborg Sweden

Show Abstract

2007-11-29   Show All Abstracts
E13: Evolution of Nanostructures
Session Chairs
John Harding
Thursday AM, November 29, 2007
Constitution B (Sheraton)

9:15 AM - E13.1
Formation of Y-Ti-O Nanoclusters in Nanostructured Ferritic Alloys by Kinetic Monte Carlo Simulations.

Celine Hin 1 , Brian Wirth 1 , Hyon-Jee Lee 1
1 Nuclear engineering, UC Berkeley, Berkeley, California, United States

Show Abstract

9:30 AM - E13.2
Multiscale Modeling of Nafion Membrane Nanostructure and Its Effect on Molecular Transport.

Ram Devanathan 1 , Arun Venkatnathan 1 , Michel Dupuis 1
1 Fundamental Science Directorate, Pacific Northwest National Laboratory, Richland, Washington, United States

Show Abstract

9:45 AM - E13.3
Growth of sp-sp2 Nanostructures in a Carbon Plasma.

Luciano Colombo 1 , Yasutaka Yamaguchi 2 , Paolo Milani 3 , Luca Ravagnan 3 , Paolo Piseri 3
1 Department of Physics, University of Cagliari, Monserrato (Ca) Italy, 2 Dept. Mech. Eng., University of Osaka, Osaka Japan, 3 Dept. of Physics, University of Milano, Milano Italy

Show Abstract

10:00 AM - **E13.4
Transport Properties of Atomic and Molecular Wires: First Principles Calculations.

Hiroshi Mizuseki 1 , Yoshiyuki Kawazoe 1
1 Institute for Materials Research, Tohoku University, Sendai, Miyagi, Japan

Show Abstract

10:30 AM - **E13.5
Multiscale Computational Study of [2]rotaxane and [2]Catenane Molecular Electronic Switches.

Yong-Hoon Kim 1 , William Goddard 2
1 Materials Sciences and Engineering, University of Seoul, Seoul Korea (the Republic of), 2 Materials and Process Simulation Center, California Institute of Technology, Pasadena, California, United States

Show Abstract

11:00 AM - *
COFFEE BREAK

Show Abstract

E14: Structure and Properties of Nanostructured Materials I
Session Chairs
Jeung Ku Kang
Thursday PM, November 29, 2007
Constitution B (Sheraton)

11:30 AM - **E14.1
Quantum Simulations of Atomic Layer Deposition.

Charles Musgrave 1 , Atashi Mukhopadhyay 1 , Javier Sanz 1
1 Chemical Engineering, Stanford University, Stanford, California, United States

Show Abstract

12:00 PM - **E14.2
Computational Design of the Transition-metal-decorated Polymers and Molecules for Hydrogen-storage Media.

Jisoon Ihm 1 , Seung Hoon Ji
1 Physics, Seoul National University, Seoul Korea (the Republic of)

Show Abstract

12:30 PM - E14.3
Methodologies for Size and Temperature Dependent Materials Properties.

Mingxia Gu 1 , Changqing Sun 1 , Shangzhong Wang 2
1 EEE, Nanyang Technological University, Singapore, Singapore, Singapore, 2 Design Centre, ST Microelectronics, Singapore, Singapore, Singapore

Show Abstract

12:45 PM - E14.4
Tensile Behavior of Nanocrystalline Tantalum Using Molecular Dynamics Simulation.

Zhiliang Pan 1 , Qiuming Wei 1 , Yulong Li 2
1 Mechanical Engineering and Engineering Science, University of North Carolina at Charlotte, Charlotte, North Carolina, United States, 2 Graduate School, Northwestern Polytech University, Xi'an, Shannxi, China

Show Abstract

E15: Structure and Properties of Nanostructured Materials II
Session Chairs
Par Olsson
Thursday PM, November 29, 2007
Constitution B (Sheraton)

2:30 PM - E15.1
Ab-initio Calculation for the Study of Nano Scale Silicon-based Structure.

Sudip Chakraborty 1 , G. Shashidhar 2 , S. Ghaisas 1
1 Department of Electronic Science, University of Pune,Pune,India, Pune, Maharashtra, India, 2 School of Physics, University of Hyderabad, Hyderabad India

Show Abstract

2:45 PM - E15.2
Atomistic Modeling and Optimization of Thermoelectric Properties of SiGe Nanowires.

Maria Chan 1 , Ying Meng 1 , Tim Mueller 1 , Gerbrand Ceder 1 , John Reed 2 , Trinh Vo 2 , Andrew Williamson 2 , Giulia Galli 3 2
1 , MIT, Cambridge, Massachusetts, United States, 2 , Lawrence Livermore National Laboratory, Livermore , California, United States, 3 , University of California, Davis, Davis, California, United States

Show Abstract

3:00 PM - **E15.3
Multiscale Modeling of Silicon Nanowire Electronics.

Kyeongjae Cho 1
1 Physics, UT Dallas, Richardson, Texas, United States

Show Abstract

3:30 PM - E15.4
Electronic Upconversion in Nanodevices.

Karel Kral 1
1 , Institute of Physics, ASCR, v.v.i., Prague 8 Czech Republic

Show Abstract

3:45 PM - E15.5
Negative Differential Resistance in Nanojunctions.

Keivan Esfarjani 1 2 , Hossein Cheraghchi 2
1 Physics, UC Santa Cruz, Santa Cruz, California, United States, 2 Physics, Sharif University of Technology, Tehran Iran (the Islamic Republic of)

Show Abstract

4:00 PM - E15.6
Ab initio Study on Interface and Electronic Structures of Atomic Switch Composed of Mixed Conductors.

Tomofumi Tada 1 , Zhongchang Wang 1 , Tingkun Gu 1 , Satoshi Watanabe 1
1 Department of Materials Engineering, The University of Tokyo, Tokyo Japan

Show Abstract

4:15 PM - E15:SPNanoMat2
COFFEE BREAK

Show Abstract

E16: Properties of Defects
Session Chairs
Luciano Colombo
Thursday PM, November 29, 2007
Constitution B (Sheraton)

4:30 PM - E16.1
Ab initio Study of Solute - Defect Interactions in Fe.

Par Olsson 1 , Christophe Domain 1
1 MMC, EDF R&D, Moret sur Loing France

Show Abstract

4:45 PM - E16.2
Point Defects and Diffusion Mechanisms near Tilt Grain Boundaries in Ni3Al Intermetallide.

Mikhail Starostenkov 1 , Dmitry Sinyaev 1 , Roman Rakitin 1
1 General Physics, Altay State Technical University, Barnaul Russian Federation

Show Abstract

5:00 PM - E16.3
Kinetic Consequences of Point Defect Energetics and Deformation Mechanisms in Metastable Alloys.

Timothy Lau 1 , Mukul Kabir 1 , Sidney Yip 1 2 , Krystyn Van Vliet 1
1 Materials Science & Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 2 Nuclear Science and Engineering, MIT, Cambridge, Massachusetts, United States

Show Abstract

5:15 PM - E16.4
Magnetic Bond-order Potential: Application to Defect Behavior.

Matous Mrovec 2 1 , Duc Nguyen-Manh 3 , Christian Elsaesser 1 2 , Peter Gumbsch 1 2 , David Pettifor 4
2 IZBS, University of Karlsruhe, Karlsruhe Germany, 1 , Fraunhofer Institute for Mechanics of Materials, Freiburg Germany, 3 UKAEA Culham Division, Culham Science Centre, Abingdon United Kingdom, 4 Department of Materials, University of Oxford, Oxford United Kingdom

Show Abstract

5:30 PM - E16.5
Direct Transformation of Vacancy Voids to Stacking Tault Tetrahedra.

Blas Uberuaga 1 , Richard Hoagland 1 , Arthur Voter 1 , Steven Valone 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States

Show Abstract