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

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

November 26 - 30, 2007
Chairs
Veena Tikare     Sandia National Laboratories
Graeme Murch     The University of Newcastle
Jeung Ku Kang     Korea Advanced Institute of Science and Technology (KAIST)
Frederic Soisson     CEA Saclay

Symposium Support
Modelling and Simulation in MS&E (IOP Publishing)
Sandia National Laboratories


* Invited paper

SESSION E1: Diffusion I
Chair: Dane Morgan
Monday Morning, November 26, 2007
Constitution B (Sheraton)


EARLY START

8:00 AM *E1.1
Diffusion in Intermetallics Using On-the-fly Kinetic Monte Carlo. Murray Daw, Erdi Bleda and Xing Gao; Dept of Physics, Clemson, Clemson, South Carolina.

8:30 AM E1.2
Kinetic Monte Carlo Simulations of Defect Diffusion in hcp alpha-Zirconium. Cristina Arevalo1,3, Jose Manuel Perlado1 and Maria Jose Caturla2; 1Fusion Nuclear Institute, madrid, Spain; 2, Universidad de Alicante, Alicante, Spain; 3Escuela Técnica Superior de Ingenieros, Sevilla, Spain.

8:45 AM E1.3
Kinetic Monte-Carlo Simulation of the Effect of Strain Field on Hydrogen Diffusion in hcp Zr. Kenichi Nakashima, Naoki Soneda, Akiyoshi Nomoto and Misako Iwasawa; Materials Science Research Laboratory, Central Research Institute of Electric Power Industry, Komae, Tokyo, Japan.

9:00 AM *E1.4
The Lattice Monte Carlo Method for Addressing Mass and Thermal Transport Problems in Materials. Irina V Belova and Graeme Murch; School of Engineering, The University of Newcastle, Callaghan, New South Wales, Australia.

9:30 AM E1.5
In-diffusion and Out-diffusion of Oxygen in Ag-MgO Composites: Analysis with Finite Element and Monte Carlo Methods. Irina Belova1, Andreas Oechsner2,1 and Graeme Murch1; 1School of Engineering, The University of Newcastle, Callaghan, New South Wales, Australia; 2Department of Applied Mechanics, Technical University of Malaysia, Skudai, Johor , Malaysia.

9:45 AM BREAK

SESSION E2: Diffusion II
Chair: Graeme Murch
Monday Morning, November 26, 2007
Constitution B (Sheraton)

10:15 AM E2.1
Quantitative Modeling of Self-Interstitial Diffusion in Silicon. N. A. Modine, 1132, Sandia National Labs, Albuquerque, New Mexico.

10:30 AM E2.2
Diffusion of H and C through Fe Alloys. Donald Johnson1 and Emily A. Carter2,3; 1Chemistry, Princeton University, Princeton, New Jersey; 2Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey; 3Program in Applied and Computaitonal Mathematics, Princeton University, Princeton, New Jersey.

10:45 AM *E2.3
Determination of Multicomponent Interdiffusion Coefficients and its Applications. Yongho Sohn, AMPAC-MMAE, University of Central Florida, Orlando, Florida.

11:15 AM E2.4
Oxygen Diffusion in δ-Bi2O3: A Molecular Dynamics and Density Functional Theory Approach. Dilpuneet Singh Aidhy, Susan Sinnott, Juan Nino, Eric Wachsman and Simon Phillpot; Department of Materials Science and Engineering, University of Florida, Gainesville, Florida.

11:30 AM E2.5
Ab initio Study of Surface and Surface Oxygen Diffusion Properties of LaMnO3. Yueh-Lin Lee and Dane Morgan; Materials Science Program, University of Wisconsin-Madison, Madison, Wisconsin.

11:45 AM E2.6
Cation Migration Processes in Magnesium Aluminate Spinel. Samuel Murphy1, Jonathan Ball1, Grimes Robin1, Blas Uberuaga2, Kurt Sickafus2 and Roger Smith3; 1Materials, Imperial College London, London, United Kingdom; 2Los Alamos National Laboratory, Los Alamos, New Mexico; 3Department of Mathematical Science, Loughborough University, Loughborough, United Kingdom.

SESSION E3: Microstructural Evolution
Chair: Veena Tikare
Monday Afternoon, November 26, 2007
Constitution B (Sheraton)

1:30 PM *E3.1
Nucleation and Growth of Thin Films and Minerals. John Harding, Engineering Materials, University of Sheffield, Sheffield, United Kingdom.

2:00 PM E3.2
Heterogeneous Nucleation in Alloys using MCCask, a Parallel Monte Carlo Code in the Off-lattice Transmutation Ensemble. Babak Sadigh1, Enrique Martinez1, Alfredo Caro1, Luis Zepeda-Ruiz1, Magdalena Caro1 and Edmundo Lopasso2; 1Lawrence Livermore National Laboratory, Livermore, California; 2Centro Atomico Bariloche, 8400 Bariloche, Argentina.

2:15 PM E3.3
Kinetics of Precipitation in Fe-Cu Alloys: a Multiscale Modelling. Frederic Soisson and Chu Chun Fu; CEA Saclay, Gif-sur-Yvette, France.

2:30 PM E3.4
Transferred to *E11.1

2:45 PM E3.5
Molecular Theory of Ostwald Ripening. Victor M Burlakov, Materials, University of Oxford, Oxford, United Kingdom.

3:00 PM BREAK

SESSION E4: Evolution of Microstructure and Properties
Chair: Frederic Soisson
Monday Afternoon, November 26, 2007
Constitution B (Sheraton)

3:30 PM E4.1
Quantitative Phase Field Model for Diffusion-controlled Microstructural Evolutions in the Solid State. Arnoldo A. Badillo, Robert S. Averback and Pascal Bellon; Materials Science and Engineering, UIUC, Urbana, Illinois.

3:45 PM E4.2
Combined Experimental and Computational Investigation of Microstructural Plasticity. Luke N. Brewer1, Corbett C. Battaile3, W. Arthur Counts2 and Thomas E. Buchheit4; 1Materials Characterization, Sandia National Laboratories, Albuquerque, New Mexico; 2Microstructure Physics and Metal Forming, Max-Planck-Institut für Eisenforschung GmbH, Dusseldorf, Germany; 3Computational Materials Science and Engineering, Sandia National Laboratories, Albuquerque, New Mexico; 4Microsystem Materials, Sandia National Laboratories, Albuquerque, New Mexico.

4:00 PM E4.3
Modeling the Effect of Particle Size Distribution on Platinum Surface Area Loss in PEMFC Cathodes. Edward Frank Holby1, Dane Morgan1, Wenchao Sheng2 and Yang Shao-Horn2; 1Materials Science Program, University of Wisconsin-Madison, Madison, Wisconsin; 2Massachusetts Institute of Technology, Cambridge, Massachusetts.

4:15 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, M. Rauf Gungor and Dimitrios Maroudas; Chemical Engineering, University of massachusetts, Amherst, Massachusetts.

4:30 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 Dai1, Hongbiao Dong1,2, Helen V Atkinson1 and Peter D Lee3; 1Department of Engineering, University of Leicester, Leicester, United Kingdom; 2Precision Casting Facility, Rolls-Royce plc., Derby, United Kingdom; 3Department of Materials, Imperial College London, London, United Kingdom.

4:45 PM E4.6
Abnormal Grain Growth of Fe-3%Si Steel Approached by Solid-State Wetting Mechanism. Kyung-Jun Ko1, Pil-Ryung Cha2, Jong-Tae Park3, Jae-Kwan Kim3 and Nong-Moon Hwang1; 1Material Science and Engineering, Seoul National University, Seoul, South Korea; 2Advanced Materials Engineering, Kook-Min University, Seoul, South Korea; 3POSCO Technical Research Laboratories, POSCO, Pohang, South Korea.

SESSION E5/T5: Joint Session: Modeling Defects in Nuclear Materials I
Chair: Blas Uberuga
Tuesday Morning, November 27, 2007
Constitution B (Sheraton)

8:30 AM *E5.1/T5.1
Defects and Impurities in Nuclear Materials from First Principles. Chu Chun Fu and F. Willaime; DEN/DMN, SRMP-CEA, Sacaly, Gif sur Yvette, France.

9:00 AM *E5.2/T5.2
Computer Simulation of Defect Properties in Irradiated Metals. David Bacon1, Alexander Barashev1, Andrew Calder1 and Yuri Osetsky2; 1Engineering, University of Liverpool, Liverpool, United Kingdom; 2Oak Ridge National Laboratory, Oak Ridge, Tennessee.

9:30 AM E5.3/T5.3
Ab initio-based Radiation-induced Segregation Modeling in Fe-Ni-Cr Alloys. Julie Tucker1, Todd Allen1 and Dane Morgan2; 1Nuclear Engineering & Engineering Physics, University of Wisconsin - Madison, Madison, Wisconsin; 2Materials Science and Engineering, Univerisity of Wisconsin - Madison, Madison, Wisconsin.

9:45 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 Domain1,2, Edwige Vincent1,2, Raoul Ngayam Happy2,1 and Charlotte S Becquart2; 1MMC, EDF R&D, Moret sur Loing, France; 2Laboratoire de Métallurgie Physique et Génie des Matériaux, UMR 8517, Villeneuve d'Ascq, France.

10:00 AM BREAK

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

10:30 AM *E6.1/T6.1
Multi-Scale Simulations of Ion-Solid Interactions in SiC and GaN. Fei Gao1, William J Weber1, Haiyan Xiao2,3, Zhouwen Rong1, Yanwen Zhang1, Ram Devanathan1, Lumin Wang2 and Xiaotao Zu3; 1MS K8-93, Pacific Northwest National Laboratory, Richland, Washington; 2Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, Michigan; 3Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, Sichuan, China.

11:00 AM E6.2/T6.2
Defect Structure and Stability in Uranium and Zirconium Nitrides. Robin William Grimes1 and Eugene Kotomin2; 1materials, Imperial College London, London, United Kingdom; 2Joint Research Centre, Institute for Transuranic Elements, Karlsruhe, Germany.

11:15 AM E6.3/T6.3
Insights into Radiation Tolerance of Ceramics from Large Scale Molecular Dynamics Simulations. Ram Devanathan and William J. Weber; Fundamental Science Directorate, Pacific Northwest National Laboratory, Richland, Washington.

11:30 AM *E6.4/T6.4
Molecular Dynamics Simulation of Irradiation Induced Phase Transition in MgAl2O4. Alain Chartier1, Tomokazu Yamamoto2,1, Kazuhiro Yasuda2, Constantin Meis3, Kenichi Shiiyama2 and Syo Matsumura2; 1CEA-Saclay, Gif-Sur-Yvette, France; 2Kyushu University, Fukuoka, Japan; 3INSTN, Gif-Sur-Yvette, France.

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

1:30 PM *E7.1/T7.1
Atomistic Simulations and Continuum Modeling of Microstructural Evolutions Driven by Irradiation. Pascal M Bellon, Pavel Krasnochtchekov, Arnoldo Badillo, Charles Matthew Enloe and Robert S Averback; Materials Science and Engineering, university of Illinois, Urbana, Illinois.

2:00 PM E7.2/T7.2
Multi-Physics Simulation of Grain Restructuring in Fast Reactor Nuclear Fuels. Veena Tikare1, Timothy Bartel1, Mark Lusk2 and Steven Wright1; 1Sandia National Laboratories, Albuquerque, New Mexico; 2Colorado School of Mines, Golden, Colorado.

2:15 PM E7.3/T7.3
Computer Simulation of Helium Gas Bubbles in Uranium Dioxide. David C. Parfitt, Robin W. Grimes and Kaajal H. Desai; Department of Materials, Imperial College London, London, United Kingdom.

2:30 PM E7.4/T7.4
Reactor Transient Material Instability Models for High Temperature and High Burn-up Nuclear Fuel. Ray B. Stout, Rho Beta Sigma Affaires, Livermore, California.

2:45 PM E7.5/T7.5
Phase Field Modeling of the Effect of Irradiation Damage on Thermal Conductivity at the Microstructural Scale. Paul Christopher Millett1, Michael Pernice2, Tapan Desai1 and Dieter Wolf1; 1Material Sciences Dept., Idaho National Laboratory, Idaho Falls, Idaho; 2Center for Advanced Modeling and Simulation, Idaho National Laboratory, Idaho Falls, Idaho.

3:00 PM BREAK

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

3:15 PM *E8.1/T8.1
Effect of Strain Field on the Microstructural Evolution in Irradiated Fe: Kinetic Monte Carlo Study. Naoki Soneda1, Kenichi Nakashima1, Akiyoshi Nomoto1, Akiyuki Takahashi2, Toshiharu Ohnuma1, Kenji Nishida1 and Kenji Dohi1; 1Materials Science Research Laboratory, CRIEPI, Komae, Tokyo, Japan; 2Department of Mechanical Engineering, Tokyo University of Science, Noda, Chiba, Japan.

3:45 PM *E8.2/T8.2
On the Role of Helical Turns in the Formation of Clear Bands in Irradiated Metals. Thomas Nogaret, Marc Fivel and David Rodney; SIMAP, INP Grenoble, Saint Martin d Heres, France.

4:15 PM E8.3/T8.3
Structure and Defect Stability of Calcium Phosphate Minerals. Emily Michie and Robin Grimes; Materials, Imperial College London, London, United Kingdom.

4:30 PM E8.4/T8.4
Dynamics of Irradiation-induced Nano-fiber Formation in Germanium. Kun-Dar Li1, Wei Lu3 and Lumin Wang1,2; 1Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan; 2Department of Nuclear Engineering & Radiological Science, University of Michigan, Ann Arbor, Michigan; 3Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan.

4:45 PM E8.5/T8.5
Physics Mechanisms Involved in the Formation and Recrystallization of Amorphous Regions in Si through ion Irradiation. Ivan Santos, Luis Alberto Marques, Lourdes Pelaz, Pedro Lopez and Maria Aboy; Departamento de Electronica, University of Valladolid, Valladolid, Valladolid, Spain.

SESSION E9: Electronic and Atomistic Methods
Chair: Carlo Massobrio
Wednesday Morning, November 28, 2007
Constitution B (Sheraton)

8:30 AM E9.1
A Density Functional Theory Assessment of the Synergy between He and H in Tungsten. Charlotte S Becquart1 and Christophe Domain2,1; 1UMR 8517, Laboratoire de Métallurgie Physique et Génie des Matériaux, Villeneuve d'Ascq Cédex, France; 2MMC, EDF, Moret sur Loing, France.

8:45 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 Lee1, Eric Wachsman1, Simon Phillpot1, Ram Devanathan2 and Susan Sinnott1; 1Department of Materials Science and Engineering, University of Florida, Gainesville, Florida; 2Fundamental Science Directorate, Pacific Northwest National Laboratory, Richland, Washington.

9:00 AM E9.3
Valence-Dependent Bond-Order Potentials for Modelling Ni-based Superalloys. Thomas Hammerschmidt, Ralf Drautz and David G. Pettifor; Department of Materials, University of Oxford, Oxford, United Kingdom.

9:15 AM E9.4
Valence-dependent Analytic Bond-order Potential for Magnetic Transition Metals. Ralf Drautz and David G Pettifor; Department of Materials, University of Oxford, Oxford, United Kingdom.

9:30 AM *E9.5
Understanding the Electronic Properties of Si(111)-7x7. Xin Xu, Chemistry, State Key Lab for Phys Chem of Solid Surf, Xiamen, Fujian, China.

10:00 AM BREAK

SESSION E10: Atomistic Methods I
Chair: Julie Tucker
Wednesday Morning, November 28, 2007
Constitution B (Sheraton)

10:30 AM *E10.1
Extending the Size Scale in Accelerated Molecular Dynamics Methods. Arthur F. Voter, Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico.

11:00 AM E10.2
Specifying Markov Chains for Efficient Kinetic Monte Carlo Acceleration. Brian Puchala1, Michael Falk1 and Krishna Garikipati2; 1Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan; 2Mechanical Engineering, University of Michigan, Ann Arbor, Michigan.

11:15 AM E10.3
An Event-Driven Hybrid MD/DSMC Algorithm: Hydrodynamics of Polymer Chains in Shear Flow. Aleksandar Donev1, Alejandro L Garcia2 and Berni J Alder3; 1Lawrence Postdoctoral Fellow, Lawrence Livermore National Labs, Livermore, California; 2Dept. Physics & Astronomy, San Jose State Univ., San Jose, California; 3Lawrence Livermore National Labs, Livermore, California.

11:30 AM E10.4
Precipitation, Segregation, and the Origin of Corrosion Resistance of FeCr Alloys. Magdalena Caro, Paul Erhart and Alfredo Caro; LLNL, Livermore, California.

SESSION E11: Atomistic Methods II
Chair: Normand Modine
Wednesday Afternoon, November 28, 2007
Constitution B (Sheraton)

1:30 PM *E11.1
Short-range Order and Precipitation in Fe-rich Fe-Cr Alloys. Paul Erhart, Alfredo Caro, Magdalena Serrano de Caro and Babak Sadigh; Chemistry, Materials and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California.

2:00 PM *E11.2
Atomic-scale Modelling of Materials: A Prerequisite to Any Multi-scale Approach to Structural and Dynamical Properties. Carlo Massobrio, IPCMS, Strasbourg, France.

2:30 PM E11.3
Molecular Dynamics Simulations of the Intercalation of Li Ions into a Graphite Anode Material. Ibrahim Y. Abou Hamad1 and Mark A. Novotny1,2; 1HPC2, Center for Computational Sciences, Mississippi State University, Starkville, Mississippi; 2Department of Physics & Astronomy, Mississippi State University, Starkville, Mississippi.

2:45 PM E11.4
Coarse-Grained Molecular Dynamics Simulations of Nano-Particle Internalization into Bilayer Membranes. Sulin Zhang1, Ju Li2, George Lykotrafitis3 and Subra Suresh3; 1Department of Engineering Science and Mechanics, Pennsylvania State University, University Park, Pennsylvania; 2Department of Materials Science and Engineering, Ohio State University, Columbus, Ohio; 3Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts.

3:00 PM BREAK

SESSION E12: Atomistic Methods III
Chair: Magdalena Caro
Wednesday Afternoon, November 28, 2007
Constitution B (Sheraton)

3:30 PM E12.1
A Molecular Dynamics Study of Model Energetic Crystals under Shock Loading. Yunfeng Shi and Donald W Brenner; Department of Materials Science and Engineering, North Carolina State Univ., Raleigh, North Carolina.

3:45 PM E12.2
A Molecular Dynamics Study of the Deposition of SrTiO 3 Thin Films. Jennifer L. Wohlwend, Rakesh K. Behera, Cosima Boswell, Simon R. Phillpot and Susan B. Sinnott; Materials Science and Engineering, University of Florida, Gainesville, Florida.

4:00 PM E12.3
Oxygen in Al Grain Boundaries: A Molecular Dynamics Study. Andreas Elsener1, Olivier Politano2, Peter M. Derlet1 and Helena Van Swygenhoven1; 1Paul Scherrer Institute, Villigen, Switzerland; 2Université de Bourgogne, Dijon, France.

4:15 PM E12.4
Molecular Dynamics Simulation of Phase Transformations and Diffusion in Pure Zr. Mikhail I Mendelev1 and Graeme J Ackland2; 1MEP, Ames Laboratory, Ames, Iowa; 2School of Physics, University of Edinburgh, Edinburgh, Scotland, United Kingdom.

4:30 PM E12.5
Al2O3/Ti(C,N) - Interface and Growth Study from ab initio Density Functional Calculations. Jochen Rohrer1, Carlo Ruberto2 and Per Hyldgaard1; 1BioNano Systems Laboratory, Dep. of Microtechnology and Nanoscience, Chalmers University of Technology, Göteborg, Sweden; 2Materials and Surface Theory Group, Dep. of Applied Physics, Chalmers University of Technology, Göteborg, Sweden.

SESSION E13: Evolution of Nanostructures
Chair: John Harding
Thursday Morning, November 29, 2007
Constitution B (Sheraton)


EARLY START

8:15 AM E13.1
Formation of Y-Ti-O Nanoclusters in Nanostructured Ferritic Alloys by Kinetic Monte Carlo Simulations. Celine Nathalie Hin, Brian D. Wirth and Hyon-Jee Lee; Nuclear engineering, UC Berkeley, Berkeley, California.

8:30 AM E13.2
Multiscale Modeling of Nafion Membrane Nanostructure and Its Effect on Molecular Transport. Ram Devanathan, Arun Venkatnathan and Michel Dupuis; Fundamental Science Directorate, Pacific Northwest National Laboratory, Richland, Washington.

8:45 AM E13.3
Growth of sp-sp2 Nanostructures in a Carbon Plasma. Luciano Colombo1, Yasutaka Yamaguchi2, Paolo Milani3, Luca Ravagnan3 and Paolo Piseri3; 1Department of Physics, University of Cagliari, Monserrato (Ca), Italy; 2Dept. Mech. Eng., University of Osaka, Osaka, Japan; 3Dept. of Physics, University of Milano, Milano, Italy.

9:00 AM *E13.4
Transport Properties of Atomic and Molecular Wires: First Principles Calculations. Hiroshi Mizuseki and Yoshiyuki Kawazoe; Institute for Materials Research, Tohoku University, Sendai, Miyagi, Japan.

9:30 AM *E13.5
Multiscale Computational Study of [2]rotaxane and [2]Catenane Molecular Electronic Switches. Yong-Hoon Kim1 and William A. Goddard2; 1Materials Sciences and Engineering, University of Seoul, Seoul, South Korea; 2Materials and Process Simulation Center, California Institute of Technology, Pasadena, California.

10:00 AM BREAK

SESSION E14: Structure and Properties of Nanostructured Materials I
Chair: Jeung Ku Kang
Thursday Morning, November 29, 2007
Constitution B (Sheraton)

10:30 AM *E14.1
Quantum Simulations of Atomic Layer Deposition. Charles B Musgrave, Atashi Mukhopadhyay and Javier Sanz; Chemical Engineering, Stanford University, Stanford, California.

11:00 AM *E14.2
Computational Design of the Transition-metal-decorated Polymers and Molecules for Hydrogen-storage Media. Jisoon Ihm and Seung Hoon Jhi; Physics, Seoul National University, Seoul, South Korea.

11:30 AM E14.3
Methodologies for Size and Temperature Dependent Materials Properties. Mingxia Gu1, Changqing Sun1 and Shangzhong Wang2; 1EEE, Nanyang Technological University, Singapore, Singapore; 2Design Centre, ST Microelectronics, Singapore, Singapore.

11:45 AM E14.4
Tensile Behavior of Nanocrystalline Tantalum Using Molecular Dynamics Simulation. Zhiliang Pan1, Qiuming Wei1 and Yulong Li2; 1Mechanical Engineering and Engineering Science, University of North Carolina at Charlotte, Charlotte, North Carolina; 2Graduate School, Northwestern Polytech University, Xi'an, Shannxi, China.

SESSION E15: Structure and Properties of Nanostructured Materials II
Chair: Par Olsson
Thursday Afternoon, November 29, 2007
Constitution B (Sheraton)

1:30 PM E15.1
Ab-initio Calculation for the Study of Nano Scale Silicon-based Structure. Sudip Chakraborty1, G. Shashidhar2 and S. V Ghaisas1; 1Department of Electronic Science, University of Pune,Pune,India, Pune, Maharashtra, India; 2School of Physics, University of Hyderabad, Hyderabad, India.

1:45 PM E15.2
Atomistic Modeling and Optimization of Thermoelectric Properties of SiGe Nanowires. Maria K Chan1, Ying Shirley Meng1, Tim K Mueller1, Gerbrand Ceder1, John Reed2, Trinh Vo2, Andrew Williamson2 and Giulia Galli3,2; 1MIT, Cambridge, Massachusetts; 2Lawrence Livermore National Laboratory, Livermore, California; 3University of California, Davis, Davis, California.

2:00 PM *E15.3
Multiscale Modeling of Silicon Nanowire Electronics. Kyeongjae Cho, Physics, UT Dallas, Richardson, Texas; Electrical Engineering, UT Dallas, Richardson, Texas.

2:30 PM E15.4
Electronic Upconversion in Nanodevices. Karel Kral, Institute of Physics, ASCR, v.v.i., Prague 8, Czech Republic.

2:45 PM E15.5
Negative Differential Resistance in Nanojunctions. Keivan Esfarjani1,2 and Hossein Cheraghchi2; 1Physics, UC Santa Cruz, Santa Cruz, California; 2Physics, Sharif University of Technology, Tehran, Iran.

3:00 PM E15.6
Ab initio Study on Interface and Electronic Structures of Atomic Switch Composed of Mixed Conductors. Tomofumi Tada, Zhongchang Wang, Tingkun Gu and Satoshi Watanabe; Department of Materials Engineering, The University of Tokyo, Tokyo, Japan.

3:15 PM BREAK

SESSION E16: Properties of Defects
Chair: Luciano Colombo
Thursday Afternoon, November 29, 2007
Constitution B (Sheraton)

3:30 PM E16.1
Ab initio Study of Solute - Defect Interactions in Fe. Par Olsson and Christophe Domain; MMC, EDF R&D, Moret sur Loing, France.

3:45 PM E16.2
Point Defects and Diffusion Mechanisms near Tilt Grain Boundaries in Ni3Al Intermetallide. Mikhail D. Starostenkov, Dmitry V. Sinyaev and Roman Yu. Rakitin; General Physics, Altay State Technical University, Barnaul, Russian Federation.

4:00 PM E16.3
Kinetic Consequences of Point Defect Energetics and Deformation Mechanisms in Metastable Alloys. Timothy Lau1, Mukul Kabir1, Sidney Yip1,2 and Krystyn J. Van Vliet1; 1Materials Science & Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts; 2Nuclear Science and Engineering, MIT, Cambridge, Massachusetts.

4:15 PM E16.4
Magnetic Bond-order Potential: Application to Defect Behavior. Matous Mrovec2,1, Duc Nguyen-Manh3, Christian Elsaesser1,2, Peter Gumbsch1,2 and David G. Pettifor4; 1Fraunhofer Institute for Mechanics of Materials, Freiburg, Germany; 2IZBS, University of Karlsruhe, Karlsruhe, Germany; 3UKAEA Culham Division, Culham Science Centre, Abingdon, United Kingdom; 4Department of Materials, University of Oxford, Oxford, United Kingdom.

4:30 PM E16.5
Direct Transformation of Vacancy Voids to Stacking Tault Tetrahedra. Blas Pedro Uberuaga, Richard G Hoagland, Arthur F Voter and Steven M Valone; Los Alamos National Laboratory, Los Alamos, New Mexico.

4:45 PM E16.6
First-principles Study of Molecular Point Defects in Proton-disordered Hexagonal Ice. Maurice deKoning1, Alex Antonelli1, Antonio Jose Roque da Silva2 and Adalberto Fazzio2; 1Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, Campinas, SP, Brazil; 2Instituto de Física, Universidade de Sao Paulo, Sao Paulo, SP, Brazil.

SESSION E17: Poster Session
Thursday Evening, November 29, 2007
8:00 PM
Exhibition Hall D (Hynes)


E17.1
Dependence of the Strain Rate Sensitivity of Solid Solutions on the Solute Distribution. Catalin Picu and Zhijie Xu; Rensselaer Polytechnic Institute, Troy, New York.

E17.2
The Role of Solute Segregation on the Evolution and Strength of Dislocation Junctions. Qian Chen, Xiang-Yang Liu and Bulent Biner; Ames Laboratory, Ames, Iowa.

E17.3
Computing Electrochemical Impedance of Solid Electrolyte from Fluctuations. Eunseok Lee, Wei Cai and Fritz B. Prinz; Mechanical Engineering, Stanford University, Stanford, California.

E17.4
MD Simulations of Mixed Dislocations Interaction with Glissile SIAs in BCC Iron. X. -Y. Liu and S. B. Biner; Materials and Engineering Physics Program, Ames Laboratory (USDOE), Iowa State University, Ames, Iowa.

E17.5
A Model for Fission Track Formation in Fluorapatite Considering Radiation Induced Decomposition. Weixing Li1, Kundar Li2, Kai Sun1, Lumin Wang2,1,3 and Rod Ewing3,1,2; 1Department of Material Science and Engineering, University of Michigan, Ann Arbor, Michigan; 2Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, Michigan; 3Department of Geological Sciences, University of Michigan, Ann Arbor, Michigan.

E17.6
Propagation of Instability in Dielectric Elastomers. Jinxiong Zhou1,2, Wei Hong1, Xuanhe Zhao1 and Zhigang Suo1; 1SEAS, Harvard University, Cambridge, Massachusetts; 2School of Aerospace, Xi’an Jiaotong University, Xi'an, Shaanxi, China.

E17.7
Modelling and Simulation of the Flow-induced and Meniscus-confined Colloial Crystal Self-assembly. Qin Li1,2, Hongfei Fang2 and Ulrich Jonas1; 1Max Planck Institute for Polymer Research, Mainz, Germany; 2Chemical Engineering, Curtin University of Technology, Perth, Western Australia, Australia.

E17.8
Crystal-Melt Interfaces in a Hard Sphere Colloidal System. Ingo Benedict Ramsteiner, David Weitz and Frans Spaepen; SEAS, Harvard University, Cambridge, Massachusetts.

E17.9
Hydrogen Storage in MgH2 Matrices: A Comparative Study of Mg-MgH2 Interfaces. Simone Giusepponi1, Massimo Celino1, Amelia Montone1 and Fabrizio Cleri2; 1Materials Science Department, ENEA, Rome, Italy; 2IEMN, Villeneuve d'Ascq, France.

E17.10
Aggregatization of Interstitial Atoms in Ni3Al Intermetallide. Mikhail D. Starostenkov1, Nikolay N. Medvedev2 and Olga V. Pozhidaeva1; 1General Physics, Altay State Technical University, Barnaul, Russian Federation; 2Physics, Biysk Pedagogical State University, Biysk, Russian Federation.

E17.11
Ab Initio Calculations of Defect Formation Energies in TiO2. Patrick Chiu, Jun He and Susan Sinnott; Materials Science and Engineering, University of Florida, Gainesville, Florida.

E17.12
Density Functional Theory (DFT) Studies on the Substituents Effects of Optical Characteristics for OLED Materials. Soojin Park, Dae-Yup Shin, Jae Il Kim, Hyea dong Kim and Ho Kyoon Chung; R&D Center, Samsung SDI, Yongin-si Gyeonggi-do, South Korea.

E17.13
Symmetry Breaking in Diffusion-limited Two-dimensional Star-branched Polymers. Carlos I. Mendoza1 and Guillermo Ramirez-Santiago2; 1Polimeros, IIM, Universidad Nacional Autonoma de Mexico, Mexico, Distrito Federal, Mexico; 2Fisica-Quimica, IF, Universidad Nacional Autonoma de Mexico, Mexico, Distrito Federal, Mexico.

E17.14
Abstract Withdrawn

E17.15
First-Principles Calculation and Monte Carlo Simulation of FePt Alloy. Yuji Misumi, Satoru Masatsuji, Soh Ishii and Kaoru Ohno; Yokohama National University, Yokohama, Japan.

E17.16
Effects of Supports on Hydrogen Adsorption on Pt Clusters. Kazuyuki Okazaki-Maeda1, Yoshitada Morikawa2,1, Shingo Tanaka3 and Masanori Kohyama3,1; 1CREST, Japan Science and Technology Agency, Kawaguchi, Japan; 2ISIR, Osaka University, Ibaraki, Japan; 3UBEQEN, National Institute of Advanced Industrial Science and Technology, Ikeda, Japan.

E17.17
Near Grain Boundary Coarsening in Mg-based Alloys Strengthened by Precipitation Hardening. Alexander Katsman, Materials Engineering, Technion - Israel Institute of Technology, Haifa, Israel.

E17.18
Effects of Grain Boundary Anisotropy on Nucleation of Ni3Al Precipitates in Ni-Al Alloys. Celine Nathalie Hin and Brian D. Wirth; Nuclear engineering, UC Berkeley, Berkeley, California.

E17.19
First-principles Calculations of Au-Pd Core-shell Nanoparticles and Slabs with Adsorbates. Shingo Tanaka1, Noboru Taguchi2, Tomoki Akita1, Fuminobu Hori2 and Masanori Kohyama1; 1MATSCI, UBIQEN, AIST, Ikeda, Osaka, Japan; 2Dept. of Materials Science, Osaka Pref. Univ., Sakai, Osaka, Japan.

E17.20
Integration of Thermal Spray Process: From Particle In-Flight to Coating Build-up. Wei Zhang1, Hui Zhang2, Lili Zheng2 and Sanjay Sampath1; 1Materials Science and Engineering, Stony Brook University, Stony Brook, New York; 2Mechanical Engineering, Stony Brook University, Stony Brook, New York.

E17.21
Abstract Withdrawn

E17.22
Abstract Withdrawn

E17.23
Development of 3-D Kinetic Monte Carlo (KMC) Simulations to Directly Correlate with In situ Transmission Electron Microscopy (TEM) Studies of Cu(001) Oxidation. Chao Fang1, Xuetian Han1, Alan McGaughey2, Susan Sinnott3, Simon Phillpot3 and Judith C. Yang1; 1MEMS, University of Pittsburgh, Pittsburgh, Pennsylvania; 2Carnegie Mellon University, Pittsburgh, Pennsylvania; 3University of Florida, Gainesville, Florida.

E17.24
Modelling of Elastic Modulus and Molecular Structure Interrelationship of an Oriented Crystalline Polymer. Ulmas Gafurov, Instiute of Nuclear Physics, Tashkent, Uzbekistan.

E17.25
Modeling of Local Load Redistribution in Creep of an Oriented Crystalline Polymer. Ulmas Gafurov, Instiute of Nuclear Physics, Tashkent, Uzbekistan.

E17.26
Abstract Withdrawn

E17.27
Abstract Withdrawn

E17.28
First-Principles Investigation of the Role of Mg and Ag in Stabilizing the α-Al/Ω Interface in Al-Cu-Mg-Ag Alloys. Lipeng Sun1, Douglas L. Irving1, Mohammed Zikry2 and Donald W. Brenner1; 1Material Science & Engineering, North Carolina State University, Raleigh, North Carolina; 2Department of Mechanical and Aerospace Engineering, North Carolina State University, Raleigh, North Carolina.

E17.29
Temperature Dependence of Elastic Properties of Transition Metals Using Face-Centered-Cubic Lattice Model with Renormalized Potentials. Ryoji Sahara1, Hiroshi Mizuseki1, Kaoru Ohno2 and Yoshiyuki Kawazoe1; 1Institute for Materials Research, Tohoku University, Sendai, Japan; 2Yokohama National University, Yokohama, Japan.

E17.30
Reaction Rate as an Effective Tool for Analysis of Chemical Diffusion in Solids. Misha Sinder, Zeev Burshtein and Joshua Pelleg; Materials Engineering, Ben Gurion University of the Negev, Beer Sheva, Israel.

E17.31
First-principles Calculations of the Atomic and Electronic Structures in Au-Pd Slab Interfaces. Noboru Taguchi1, Shingo Tanaka2, Tomoki Akita2, Masanori Kohyama2 and Fuminobu Hori1; 1Materials Science, Osaka Prefecture University, Sakai, Osaka, Japan; 2Research Institute for Ubiquitous Energy Devices, National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka, Japan.

E17.32
Optical Property of Thermal Barrier Coating at High Temperature. Geunsik Lim and Aravinda Kar; Laser-Aided Manufacturing, Materials and Micro-processing Laboratory (LAMMMP), College of Optics and Photonics, Center for Research and Education in Optics and lasers (CREOL), MMAE, University of Central Florida, Orlando, Florida.

E17.33
Ab initio Optical Properties of ZnSe Clusters. Sachin Prakash Nanavati1, Vijayaraghavan Sundararajan1, Shailaja Mahamuni3 and Subhash V Ghaisas2; 1Scientific and Engineering Computing Group, Centre for Development of Advanced Computing (C-DAC), Pune, Maharashtra, India; 2Department of Electronic Science, University of Pune, Pune, Maharashtra, India; 3Dept. of Physics, University of Pune, Pune, India.

E17.34
Analysis of Structural and Dynamical Properties of SiO2 During Cooling: A Molecular-dynamics Study. Byoung Min Lee1, Teruaki Motooka2, Shinji Munetoh2 and Yeo Wan Yun1; 1Materials Engineering, Korea University of Technology and Education, Cheonan, South Korea; 2Materials Science and Engineering, Kyushu University, Fukuoka, Japan.

E17.35
Diffusion Coefficients of Fluids in Confined Porous Matrices. Hector Dominguez and Jose Francisco Salinas; Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, Mexico D.F, Mexico.

E17.36
Molecular Dynamics Simulation of Conductivity in Ionic Conducting Membranes. Huang Tien-Jung, Chang Jian-Chuang, Yeh Jyi-Tyan and Chiu Yu-Tsung; Material and Chemical Research Laboratories, Industrial Technology Research Institute, Hsinchu, Taiwan.

E17.37
Efficient Atomistic Simulations through Smart Particle Labelling. Luciano Colombo1, Simone Meloni2 and Mario Rosati2; 1Department of Physics, University of Cagliari, Monserrato (Ca), Italy; 2Dept. Mat. Sci., CASPUR, Rome, Italy.

E17.38
Extracting System Dynamics from Time Series Recurrence Analysis. Theodoros E Karakasidis, A. Fragkou and A. Liakopoulos; Civil engineering, University of Thessaly, Volos, Greece.

E17.39
Chemomechanical Modeling and Simulation of Ligand-Receptor Binding Kinetics. Emily B. Walton1, Ranjani Krishnan2, Mukul Kabir1 and Krystyn J. Van Vliet1; 1Materials Science & Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts; 2Biological Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts.

E17.40
First-principles Calculation of Thermal Conductivity of Bulk Si. Keivan Esfarjani1, Joseph Feldman2,3 and Harold Stokes4; 1Physics, UC Santa Cruz, Santa Cruz, California; 2Naval Research Labs, Washington DC, District of Columbia; 3Physics, George Mason University, Fairfax, Virginia; 4Physics, Brigham Young University, Provo, Utah.

E17.41
Surface-reaction-limited Phase Transformation Dynamics in LiFePO4. Martin Z. Bazant1, Gogi Singh1 and Gerbrand Ceder2; 1Mathematics, MIT, Cambridge, Massachusetts; 2Materials Science and Engineering, MIT, Cambridge, Massachusetts.

E17.42
Atomistic Simulations of the Aluminum-silicon Interfaces Under Shear Loading. Alica Noreyan and Vesselin Stoilov; Mechanical, Automotive and Materials Engineering, University of Windsor, Windsor, Ontario, Canada.

E17.43
A Perfect Mirror Full of Holes: Simulating New Photonic Crystal Geometries. Daniel A Cogswell1, Karlene R Maskaly2,1 and W. Craig Carter1; 1Materials Science and Engineering, MIT, Cambridge, Massachusetts; 2Applied Electromagnetics, Los Alamos National Laboratory, Los Alamos, New Mexico.

E17.44
Topological Properties of Microstructures in Nanocrystalline Materials. Tao Xu and Mo Li; School of MSE, Georgia Institute of Technology, Atlanta, Georgia.

E17.45
Morphological Evolution of Intragranular Void by Surface Drift-diffusion Driven by the Capillary, Electromigration and Thermal-stress Gradient Generated by the Steady State Heat Flow in Encapsulated Metallic Films. Tarik Omer Ogurtani and Oncu Akyildiz; Metallurgy&Materials Engineering, Middle East Technical University, Ankara, Turkey.

E17.46
In-Plane Rotated Crystal Structure in Continuous Growth of Bismuth Cuprate Superconducting Film. Satoru Kaneko1, Kensuke Akiyama1, Takeshi Ito1, Hiroshi Funakubo2 and Mamoru Yoshimoto2; 1Kanagawa Industrial Technology Center, Kanagawa Pref. Government, Ebina, Kanagawa, Japan; 2Department of Innovative and Engineered Materials, Tokyo Institute of Technology, Yokohama, Kanagawa, Japan.

E17.47
Coupling of Atomistic and Mesoscopic Schemes Towards the Visualization of Biopolymer Translocation through Narrow Pores. Maria Fyta1, Simone Melchionna2, Massimo Bernaschi3, Efthimios Kaxiras1 and Sauro Succi3; 1Physics and School of Engineering and Applied Sciences, Harvard Univeristy, Cambridge, Massachusetts; 2Physics - INFM-SOFT, University of Rome, La Sapienza, Rome, Italy; 3Istituto Applicazioni Calcolo, CNR, Rome, Italy.

E17.48
Ni Clusters on Pristine and Defective Carbon Nanotubes. Jung Woo Lee, Yoon Jeong Choi, Hyung Seok Kim and Jeung Ku Kang; Materials Science and Engineering, Korea Advanced Institute of Science and Technology, Daejeon, South Korea.

E17.49
Effects of Energy Dispersion of Incident Atoms on the Atomic Structure of ta-C Films : Molecular Dynamics Study. Kyung Soo Kim1,2, Seung-Cheol Lee1, Kwang-Ryeol Lee1 and Pil-Ryung Cha2; 1Computational Science Center, Korea Institute of Science and Technology, Seoul, South Korea; 2School of Advanced Materials Engineering, Kookmin University, Seoul, South Korea.

E17.50
Abstract Withdrawn

E17.51
Random Circuit Breaker Model for the Resistance Switching: Its Applications to the RRAM. J.S. Lee1,2, S.C. Chae2, T.W. Noh2 and B. Kahng1; 1Department of Physics and Astronomy, Seoul National University, Seoul, South Korea; 2ReCOE, Seoul National University, Seoul, South Korea.

SESSION E18: Dislocations and Plasticity I
Chair: Ashwin Ramasubrama
Friday Morning, November 30, 2007
Constitution B (Sheraton)

8:30 AM *E18.1
Magneto-Elastic High-Temperature Instability of Dislocation Loops in BCC Iron. Sergei L Dudarev, Ron Bullough and Peter Derlet; Theory and Modelling, UKAEA, Oxfordshire, United Kingdom.

9:00 AM E18.2
Electronic Structure Calculations at Macroscopic Scales -- Studies on Prismatic Loop Nucleation. Vikram Gavini, Kaushik Bhattacharya and Michael Ortiz; Engineering and Applied Science, California Institute of Technology, Pasadena, California.

9:15 AM E18.3
Thermally-activated Glide of Dislocations: Atomistic Simulations with Flexible Boundary Conditions. David Rodney, SIMAP, INP Grenoble, Saint Martin d Heres, France.

9:30 AM E18.4
Modelling Dislocation Climb in Dislocation Dynamics Simulations. Dan Mordehai1, Emmanuel Clouet1,2 and Marc Fivel3; 1SRMP, CEA/Saclay, Gif sur Yvette, France; 2LMPGM, Université Lille, Lille, France; 3GPM2, ENSPG, BP 46, 38402 St. Martin d'Hères, France.

9:45 AM E18.5
Modeling and Experiments Relating to the Initiation Sensitivity of RDX. Marc Cawkwell1, Thomas Sewell1, Kyle Ramos2 and Daniel Hooks2; 1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico; 2Dynamic and Energetic Materials Division, Los Alamos National Laboratory, Los Alamos, New Mexico.

10:00 AM BREAK

SESSION E19: Dislocations and Plasticity II
Chair: Luke Brewer
Friday Morning, November 30, 2007
Constitution B (Sheraton)

10:30 AM E19.1
Modeling Hydrogen Embrittlement of Metals: A Combined Discrete Crystal Plasticity and Kinetic Monte Carlo Approach. Ashwin Ramasubramaniam1, Mitsuhiro Itakura2, Weinan Ee3, Michael Ortiz4 and Emily A Carter5; 1Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey; 2Japan Atomic Energy Research Institute, Tokyo, Japan; 3Department of Mathematics and Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey; 4Graduate Aeronautical Laboratories, California Institute of Technology, Pasadena, California; 5Department of Mechanical and Aerospace Engineering and Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey.

10:45 AM E19.2
Precipitate Shape and Coherency Loss Mechanisms in Au-Rh Alloys. Peihua Jing1, Hyon-Jee Lee1, Jae-Hyeok Shim2, I. M. Robertson3 and Brian D Wirth1; 1Department of Nuclear Engineering, University of California, Berkeley, Berkeley, California; 2Korea Institute of Science and Technology, Seoul, South Korea; 3Department of Materials Science, University of Illinois, Urbana-Champaign, Illinois.

11:00 AM E19.3
Multi-paradigm Modeling of Chemistry in Mechanical Deformation of Metals. Dipanjan Sen1,2 and Markus J Buehler1; 1Laboratory for Atomistic and Molecular Mechanics, Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts; 2Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts.

11:15 AM E19.4
Atomistic Simulations of Tribology at Sliding MoS2 Surfaces. Tao Liang1, Wallace Gregory Sawyer2, Scott S. Perry1, Simon R. Phillpot1 and Susan B. Sinnott1; 1Materials Science and Engineering, University of Florida, Gainesville, Florida; 2Mechanical and Aerospace Engineering, University of Florida, Gainesville, Florida.

SESSION E20: Interface Behavior
Chair: Graeme Murch
Friday Afternoon, November 30, 2007
Constitution B (Sheraton)

1:30 PM E20.1
Off-lattice Grand Canonical Monte Carlo Simulations of Incoherent Heterophase Interfaces. Michael John Demkowicz and Richard G Hoagland; MST-8, Los Alamos National Laboratory, Los Alamos, New Mexico.

1:45 PM E20.2
Interface Energy Trends for Semi-coherent Fe(001)/MX(001) Systems using Ab-initio Calculations. Dan Fors and Goran Wahnstrom; Chalmers University of Technology, Göteborg, Sweden.

2:00 PM E20.3
Phase Field Modeling of the Electrochemical Interface. Jonathan E. Guyer1, David M. Saylor3, James A. Warren1, William J. Boettinger1 and Geoffrey B. McFadden2; 1Metallurgy Division, NIST, Gaithersburg, Maryland; 2Mathematical and Computational Sciences Division, NIST, Gaithersburg, Maryland; 3Division of Chemistry and Materials Science, FDA, Silver Spring, Maryland.

2:15 PM E20.4
A Local Semi-Implicit Level-Set Method for Complex Interface Motion under Multiple Energetic Forces. David Salac and Wei Lu; Mechanical Engineering, University of Michigan, Ann Arbor, Ann Arbor, Michigan.

2:30 PM E20.5
Interfaces of High Dielectric Constant Gate Oxides and Metals. John Robertson and Koon yiu Tse; Engineering, Cambridge University, Cambridge, United Kingdom.

2:45 PM E20.6
Atomic Adsorption on Transition-metal Carbides and Nitrides. Aleksandra Vojvodic, Anders Hellman, Carlo Ruberto and Bengt I. Lundqvist; Department of Applied Physics, Chalmers University of Technology, Göteborg, Sweden.

3:00 PM E20.7
Gibson Soil is Flaw Tolerant. Haimin Yao and Huajian Gao; Division of Engineering, Brown University, Providence, Rhode Island.

3:15 PM E20.8
Mechanical Properties and Impurity Effects of Metallic Grain Boundaries by First-principles Analysis Using Energy and Stress Densities. Ruzhi Wang1, Shingo Tanaka1, Masanori Kohyama1, Guang-Hong Lu2, Tomoyuki Tamura3 and Shoji Ishibashi3; 1Research Institute for Ubiquitous Energy Devices, National Institute of Advanced Industrial Science and Technology, Ikeda, Osaka, Japan; 2School of Science, Beijing University of Aeronautics and Astronautics, Beijing, China; 3Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki, Japan.

SESSION E21: Thermodynamics and Phase Transitions
Chair: Veena Tikare
Friday Afternoon, November 30, 2007
Constitution B (Sheraton)

3:30 PM E21.1
A General Examination for the Accuracy for the Supercell Method in Calculating Thermodynamic Properties. Yi Wang1, Hui Zhang1, Shunli Shang1, Long-Qing Chen1, Zi-Kui Liu1 and Chris Wolverton2; 1Materials Science & Engineering, Penn State, University Park, Pennsylvania; 2Materials Science & Engineering, Northwestern University, Evanston, Illinois.

3:45 PM E21.2
Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory. Petros Souvatzis1, Olle Eriksson1, Mikhail Katsnelson2 and Sven Rudin3; 1Physics dep. Uppsala University, Theoretical Magnetism, Uppsala, Sweden; 2Institute for molecules and Materials, Radboud Univrsity, Nijmegen, Netherlands; 3Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico.

4:00 PM E21.3
Oxygen Pressure Dependence of HfO2 Stoichiometry: An ab-initio Thermodynamic Investigation. Chunguang Tang and Ramamurthy Ramprasad; university of connecticut, Storrs, Connecticut.

4:15 PM E21.4
Surface and Particle-size Effects on the Thermodynamics of LiFePO4 from First-principles Simulations. Fei Zhou, Lei Wang and Gerbrand Ceder; Dept. of materials science and engieering, MIT, Cambridge, Massachusetts.

4:30 PM E21.5
Phase-Transformation Stability in Coherent Multiphase Lithium-Iron-Phosphate Particles. Hsiao-Ying Shadow Huang, Nonglak Meethong, Ming Tang, Yet-Ming Chiang and W. Craig Carter; Material Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts.

4:45 PM E21.6
Simulation of Surface-enhanced Ordering in Smectic Films. Nasser Mohieddin Abukhdeir and Alejandro D Rey; Chemical Engineering, McGill University, Montreal, Quebec, Canada.



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