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2012 MRS Fall Meeting Logo2012 MRS Fall Meeting & Exhibit

November 25-30, 2012 | Boston
Meeting Chairs: Chennupati Jagadish, Thomas Lippert, Amit Misra, Eric Stach, Ting Xu

Symposium RR : Advanced Multiscale Materials Simulation-Toward Inverse Materials Computation

2012-11-26   Show All Abstracts

Symposium Organizers

Heike Emmerich, University Bayreuth
Long-Qing Chen, Pennsylvania State University
Dierk Raabe, MPI fuer Eisenforschung und RWTH Aachen
Christopher M. Wolverton, Northwestern University
RR2: Multi-scale Modeling of Materials Mechanics II
Session Chairs
Marie-Pierre Gaigeot
Monday PM, November 26, 2012
Sheraton, 3rd Floor, Hampton

2:30 AM - *RR2.01
What Experiments are Needed for (Inverse) Modelling of Materials Microstructure and Mechanical Properties?

Peter Gumbsch 1 2 Ruth Schwaiger 1 Melanie Syha 1 Dirk Helm 2 Alexander Butz 2

1Karlsruhe Institute of Technology Karlsruhe Germany2Fraunhofer Institute for Mechanics of Materials IWM Freiburg Germany

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3:00 AM - RR2.02
Multiscale Simulation and Experimental Validation of a 3D Printed Composite Including Nonlinear Viscoelasticity

Alex Arzoumanidis 1 L. Adam 2

1Psylotech, Inc. Evanston USA2e-Xstream Engineering Louvain-la-Neuve Belgium

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3:15 AM - RR2.03
Modeling Fracture of Random Media via Stochastic Molecular Mechanics

Leon Dimas 1 Tristan Giesa 1 Markus Buehler 1

1MIT Cambridge USA

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3:30 AM - RR2
Break

RR3: Identifying Structure-property and Constitutional Relationship
Session Chairs
Heike Emmerich
Monday PM, November 26, 2012
Sheraton, 3rd Floor, Hampton

4:00 AM - *RR3.01
Optimal Reconstruction of Constitutive Relations in Complex Multiphysics Systems

Bartosz Protas 1 Vladislav Bukshtynov 2

1McMaster University Hamilton Canada2McMaster University Hamilton Canada

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4:30 AM - *RR3.02
Formulation and Calibration of Computationally Efficient Localization Relationships Using the MKS Approach

Surya R Kalidindi 1

1Drexel University Philadelphia USA

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5:00 AM - RR3.03
Buckled Nanoscale Dielectric Lines: Statistical Modeling, Measurements and Material Parameters Extraction

Lawrence H. Friedman 1 Gheorghe Stan 1 Marc van Veenhuizen 2 Alan Myers 2 Kanwal Singh 2 Christopher Jezewski 2 Barbara Miner 3 Sean W. King 3 Robert F. Cook 1

1National Institute of Standards and Technology Gaithersburg USA2Intel Corporation Hillsboro USA3Intel Corporation Hillsboro USA

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5:15 AM - *RR3.04
Analytical Structure-property Relations for Multi-scale Engineering Simulation and Material Design

David Porter 1

1University of Oxford Oxford United Kingdom

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5:45 AM - RR3.05
Strong Contrast Formulation for the Effective Thermal Properties of a General Multiscale Three-phase Nanocomposite

Masoud Safdari 1 Marwan S Al-Haik 1

1Virginia Tech Blacksburg USA

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RR1: Multi-scale Modeling of Materials Mechanics I
Session Chairs
Heike Emmerich
Monday AM, November 26, 2012
Sheraton, 3rd Floor, Hampton

9:15 AM - RR1.01
Mechanical and Structural Stability of Zirconium Dihydride

Haoran Gong 1 Fei Wang 1

1Central South University Changsha China

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9:30 AM - RR1.02
The Compatibility of Continuum and Atomistic Formulations in Problems of Mechanical Contact

Marcus Schmidt 1 Roger A. Sauer 1 Ahmed E. Ismail 1 2

1RWTH Aachen University Aachen Germany2RWTH Aachen University Aachen Germany

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9:45 AM - RR1.03
Group and Invariant Theoretic Approach to Determination of All Kinds of Mechanical Instability in Strained Graphene

Sandeep Kumar 1 David M Parks 1

1MIT Cambridge USA

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10:00 AM - RR1.04
Multiscale Model of Collagen Fibril in the Small and Large Deformation Regime

Dinesh R Katti 1 Shashindra Man Pradhan 1 Kalpana S Katti 1

1North Dakota State University Fargo USA

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10:15 AM - *RR1.05
Optimization of the Mechanical Behavior of Structural Composites under Impact by Means of Multiscale Modeling

Claudio S. Lopes 1 Carlos Gonzalez 1 2 Javier LLorca 1 2

1IMDEA Materials Institute Madrid Spain2Polytechnic University of Madrid Madrid Spain

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10:45 AM - RR1
Break

11:15 AM - RR1.06
Modeling the Mechanical Behavior of Large Random Fiber Networks

Catalin Picu 1 Ali Shahsavari 1

1Rensselaer Polytechnic Institute Troy USA

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11:30 AM - RR1.07
Numerical Modeling of the Mechanical Behavior of CNT Yarns Considering Their Manufacturing Processes

Seung-Yeol Jeon 1 Woong-Ryeol Yu 1

1Seoul National University Seoul Republic of Korea

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11:45 AM - RR1.08
Investigation of the Nonlinear Elastic Behavior of Two-Dimensional Molybdenum Disulfide

Ryan C Cooper 1 Changgu P. Lee 3 Xiaoding Wei 4 Christopher A. Marianetti 2 James Hone 1 Jeffrey W. Kysar 1

1Columbia University New York USA2Columbia University New York USA3Sungkyunkwan University Seoul Democratic People's Republic of Korea4Northwestern University Evanston USA

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12:00 PM - RR1.09
Multiscale Modeling and Simulation of Spall Fracture in 6061-T6 Aluminum

Sunil Kumar Dwivedi 1

1Georgia Institute of Technology Atlanta USA

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12:15 PM - RR1.10
Interfacial Effects in Thermo-mechanics of Nano-graphene Systems

Vinu Unnikrishnan 1

1The University of Alabama Tuscaloosa USA

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12:30 PM - RR1.11
Molecular Dynamics Simulation of the Nanostructured FCC Metal Deformation

Ajith D Ukwattage 1 Ajit Achuthan 1 Arun K Subramaniyan 2

1Clarkson University Potsdam USA2GE Global Research Center Niskayuna USA

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12:45 PM - RR1.12
Mechanics of Isolated Clusters during Deformation

Roozbeh Dargazany 1 2 Hsieh Chen 1 Alexander Alfredo Katz 1 Mikhail Itskov 2

1Laboratory for Theoretical Soft Materials Cambridge USA2RWTH Aachen University Aachen Germany

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2012-11-27   Show All Abstracts

Symposium Organizers

Heike Emmerich, University Bayreuth
Long-Qing Chen, Pennsylvania State University
Dierk Raabe, MPI fuer Eisenforschung und RWTH Aachen
Christopher M. Wolverton, Northwestern University
RR6: Ab-initio Based Multiscale Simulations II
Session Chairs
Christopher Wolverton
Tuesday PM, November 27, 2012
Sheraton, 3rd Floor, Hampton

2:30 AM - *RR6.01
Inverse Quantum Chemical Approaches for Property Calculation and Design

Markus Reiher 1

1ETH Zurich Zurich Switzerland

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3:00 AM - RR6.02
Environmental Tight-binding for Multicomponent Metallic Alloys

Eunan John McEniry 1 Georg K. H. Madsen 1 Ralf Drautz 1

1ICAMS, Ruhr-Universitaet Bochum Bochum Germany

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3:15 AM - RR6.03
Ab Initio Based Forward Multi-scale Approaches to the Elasticity of Multi-phase Alloys

Martin Friak 1 Hajjir Titrian 1 Ugur Aydin 1 William Art Counts 1 Martin Buecker 2 Dierk Raabe 1 Joerg Neugebauer 1

1Max-Planck-Institut fuer Eisenforschung, GmbH Duesseldorf Germany2RWTH Aachen University Aachen Germany

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3:30 AM - *RR6.04
Fully Ab initio Determination of Free Energies: Basis for Inverse Approaches in Materials Design

Joerg Neugebauer 1 Blazej Grabowski 1 Fritz Koermann 1 Martin Friak 1 Tilmann Hickel 1

1Max-Planck-Institut famp;#252;r Eisenforschung Damp;#252;sseldorf Germany

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4:00 AM - RR6
Break

4:30 AM - RR6.05
Theoretical Design of Electron and Hole Effective Masses in Semiconductors and Nanostructures via the ``Inverse-band-structurerdquo; Approach

Lijun Zhang 1 Mayeul damp;#8217;Avezac 1 Jun-Wei Luo 1 Alex Zunger 2

1National Renewable Energy Laboratory Golden USA2University of Colorado Boulder USA

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4:45 AM - RR6.06
Computational Modelling of Surface Passive Oxide Growth and Breakdown on Metal Nano-particles

ByoungSeon Jeon 1 Adri C.T. van Duin 2 Shriram Ramanathan 1

1Harvard University Cambridge USA2Pennsylvania State University University Park USA

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5:00 AM - RR6.07
First Principles Investigaion of Mechanically Unstable Phases at Finite Temperature Using Anharmonic Effective Hamiltonians

John C. Thomas 1 Anton Van der Ven 1

1University of Michigan Ann Arbor USA

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5:15 AM - RR6.08
A Multi-physics Study of Li-ion Battery Material Li1+xTi2O4

Tonghu Jiang 1 Michael L Falk 1 Krishna Garikipati 2 Krishna Siva Shankar Rudraraju 2 Anton van der Ven 2

1Johns Hopkins University Baltimore USA2University of Michigan Ann Arbor USA

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RR7: Poster Session: Materials Simulation
Session Chairs
Tuesday PM, November 27, 2012
Hynes, Level 2, Hall D

9:00 AM - RR7.01
A First Principle Study of 4d Transition Metal Based Heusler Compounds Co2MSi (M = Y, Zr, Nb)

Dibya Prakash Rai 1 R. K Thapa 1

1Mizoram University Aizawl India

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9:00 AM - RR7.02
Micromagnetic Simulation of Spin-transfer Torque Effects in Heusler-based Alloy Spin Valve

Houbing Huang 1 2 Xingqiao Ma 2 Longqing Chen 1

1Penn State University State College USA2University of Science and Technology Beijing Beijing China

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9:00 AM - RR7.03
Computational Study of Optical Properties of Cellulose Triacetate Film

Daichi Hayakawa 1 Kazuyoshi Ueda 1

1Yokohama National University Yokohama Japan

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9:00 AM - RR7.06
Multi-scale Computational Simulations of Early- and Intermediate-stage Sintering of Nanocrystalline SiC

Bryce Devine 1 Jeffrey B. Allen 1 Charles F. Cornwell 1 Charles R. Welch 1

1US Army Corps of Engineers Vicksburg USA

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9:00 AM - RR7.07
Surface Relaxation of the Clean (001) Cooper Nitride and the Adsorption and Diffusion of Pd Atom by Means of Density Functional Theory

Maria G Moreno-Armenta 1 Jairo A Rodriguez 2 Noboru Takeuchi 1

1Universidad Nacional Autonoma de Mexico Ensenada Mexico2Universidad Nacional de Colombia Bogota Colombia

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9:00 AM - RR7.08
Lattice Boltzmann Method for Multiscale Self-consistent Field Theory Simulations of Block Copolymers

Hsieh Chen 1 YongJoo Kim 1 Alfredo Alexander-Katz 1

1MIT Cambridge USA

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9:00 AM - RR7.09
Density and Momentum Fluctuations in Phase Change Material - Ge2Sb2Te5

Brahmananda Chakraborty 1 Jacob Eapen 1

1North Carolina State University Raleigh USA

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9:00 AM - RR7.10
Investigation of Automated CBED Pattern Matching Method for Measuring the Lattice Strain of InGaN/GaN MQWs

Jong-myeong Jeon 1 Miyoung Kim 1

1Seoul National University Seoul Republic of Korea

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9:00 AM - RR7.11
The Extended-ABC Method of Metadynamics Applied Graphene and 2-Dimensional Silicon

Dieter Brommer 1 Sina Moeini 1 Markus Buehler 1

1MIT Cambridge USA

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RR4: Efficient State Space Exploring and Inverse Design Approaches
Session Chairs
Thomas Gruhn
Tuesday AM, November 27, 2012
Sheraton, 3rd Floor, Hampton

9:30 AM - RR4.01
Genetic Algorithm Based Multi-objective Optimization of a Wrought Magnesium Alloy for High Strength and Ductility

Bala Radhakrishnan 1 Sarma B. Gorti 1 Robert M Patton 2 Srdjan Simunovic 1

1Oak Ridge National Laboratory Oak Ridge USA2Oak Ridge National Laboratory Oak Ridge USA

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9:45 AM - RR4.02
Rational Design of Polymer Dielectrics through Exploration of Polymer Chemical Space

Chenchen Wang 1 Ghanshyam Pilania 1 Rampi Ramprasad 1

1University of Connecticut Storrs USA

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10:00 AM - RR4.03
Inverse Design of Undocumented Stable V-IX-IV Semiconductors: Theoretical Prediction and Experimental Realization

Andriy Zakutayev 1 Xiuwen Zhang 1 Arpun R Nagaraja 3 Liping Yu 1 Stephan Lany 1 Thomas O Mason 3 David S Ginley 1 Alex Zunger 2

1National Renewable Energy Laboratory Golden USA2University of Colorado Boulder USA3Northwestern University Evanston USA

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10:15 AM - *RR4.04
The Three Modalities of Inverse Design of New Materials and of New Properties

Alex Zunger 1

1U of Colorado Boulder USA

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10:45 AM - RR4
Break

11:15 AM - *RR4.05
Alchemical Derivatives for Inverse Materials Design Strategies

O. Anatole von Lilienfeld 1

1Argonne National Laboratory Argonne USA

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11:45 AM - RR4.06
Inverse Design of p-type Transparent Ternary Mn-oxides

Haowei Peng 1 Andriy Zakutayev 1 Stephan Lany 1 Tula R Paudel 1 Alex Zunger 2 John D Perkins 1 David S Ginley 1 Arpun Nagaraja 3 Nicola H Perry 3 Thomas O Mason 3

1National Renewable Energy Laboratory Golden USA2University of Colorado Boulder USA3Northwestern University Evanston USA

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12:00 PM - RR4.07
Bayesian Methods in Multiscale Modeling

David S Mebane 1

1National Energy Technology Laboratory Morgantown USA

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RR5: Ab-initio Based Multiscale Simulations I
Session Chairs
Christopher Wolverton
Tuesday AM, November 27, 2012
Sheraton, 3rd Floor, Hampton

12:15 PM - RR5.01
Generalized Cluster Expansion of 6-component III-V Semiconductor Alloys

Gregory S Pomrehn 1 Axel van de Walle 2

1California Institude of Techlology Pasadena USA2Brown University Providence USA

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12:30 PM - RR5.02
Theoretical Study of the Electronic Structure of AlxBiyNz Nanoclusters

Luis Enrique Sansores 1 Alan Miralrio 1

1Univ Natl Autonoma Mexico Mexico Mexico

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2012-11-28   Show All Abstracts

Symposium Organizers

Heike Emmerich, University Bayreuth
Long-Qing Chen, Pennsylvania State University
Dierk Raabe, MPI fuer Eisenforschung und RWTH Aachen
Christopher M. Wolverton, Northwestern University
RR9: Ab-initio and Atomistic Simulations
Session Chairs
Joerg Neugebauer
Wednesday PM, November 28, 2012
Sheraton, 3rd Floor, Hampton

2:30 AM - RR9.01
Uniform-acceptance Force-biased Monte Carlo: A Cheap Way to Boost MD

Barend Thijsse 1 Erik Neyts 2 Maarten Mees 3 4 Kristof Bal 2

1Delft University of Technology Delft Netherlands2University of Antwerp Antwerp Belgium3Katholieke Universiteit Leuven Leuven Belgium4IMEC Heverlee Belgium

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2:45 AM - RR9.02
Assessing the Reliability of the ``Base" of Multiscale Modeling: First-Principles Description of van der Waals Interactions in Materials

Alexandre Tkatchenko 1

1Fritz-Haber-Institut der MPG Berlin Germany

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3:00 AM - RR9.03
Kinetic Monte Carlo Algorithm for Spinodal Decomposition

Seok Joon Kwon 1 T. Alan Hatton 1

1MIT Cambridge USA

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3:15 AM - *RR9.04
Finding Candidate Materials for the First Wall of Fusion Reactors by an Inverse Strategy

K. Lejaeghere 1 Stefaan Cottenier 1 2 M. Waroquier 1 V. Van Speybroeck 1

1Ghent University Zwijnaarde Belgium2Ghent University Zwijnaarde Belgium

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3:45 AM - RR9
Break

4:15 AM - *RR9.05
Water Interfaces from First Principles: Structure and Spectroscopy

Marialore Sulpizi 1 Marie-Pierre Gaigeot 2

1Johannes Gutenber University Mainz Mainz Germany2Universite d'Evry Paris France

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4:45 AM - RR9.06
Molecular Dynamics Simulation of Multiphysics in Pyrochlore Oxides

Der-you Kao 1 James D. Lee 1

1The George Washington University Washington USA

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5:00 AM - RR9.07
A Simulation of Macroscopic Parameters by the ``Molecule Cluster" Model in Liquid System

Ming Huang 1 Bo Huang 2

1Chengdu Mufu Biochemistry Science and Technology Co., Ltd. Chengdu China2University of Illinois Urbana-Champiagn Champaign USA

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RR8: Multi-scale Simulations of Systems Undergoing Phase-change: Mesoscopic View
Session Chairs
Long-Qing Chen
Wednesday AM, November 28, 2012
Sheraton, 3rd Floor, Hampton

9:15 AM - RR8.01
Is there a Rule of Thumb for the Crystal-fluid Interfacial Free Energies?

Roberto E. Rozas 1 Aleksandar Mijailovic 1 Juergen Horbach 1 Hartmut Loewen 1

1Heinrich-Heine-University Damp;#252;sseldorf Damp;#252;sseldorf Germany

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9:30 AM - RR8.02
Describing the Morphology of Polymeric Semiconductors on the Mesoscale with Soft Models

Patrick Gemuenden 1 2 Carl Poelking 1 Kurt Kremer 1 Denis Andrienko 1 Kostas Daoulas 1 2

1Max Planck Institute for Polymer Research 55128 Mainz Germany2InnovationLab GmbH 69115 Heidelberg Germany

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9:45 AM - RR8.03
Scale Bridging Modeling of Hydrogen Embrittlement

Robert Spatschek 1 Dominique Korbmacher 1 Johann von Pezold 1 Claas Hueter 1 Joerg Neugebauer 1

1Max-Planck-Institut fuer Eisenforschung Duesseldorf Germany

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10:00 AM - RR8.04
Multiscale Modelling of Precipitation in Fe-Cu-Ni-Mn Alloys Using Kinetic Monte Carlo and Phase-field Simulations

Rajdip Mukherjee 1 2 Abhik Choudhury 2 David Molnar 3 4 Alejandro Mora 3 Peter Binkele 3 Michael Selzer 1 2 Britta Nestler 1 2 Siegfried Schmauder 3 4

1Karlsruhe University of Applied Sciences Karlsruhe Germany2Karlsruhe Institute of Technology Karlsruhe Germany3University of Stuttgart Stuttgart Germany4University of Stuttgart Stuttgart Germany

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10:15 AM - RR8.05
Liquid Metal Embrittlement: Linking Small Scale Wetting Phenomena and Mesoscale Pattern Formation Processes

Claas Hueter 1 Robert Spatschek 1 Fabian Twiste 1 Efim Brener 2 Joerg Neugebauer 1

1MPIE Damp;#252;sseldorf Germany2FZ Jamp;#252;lich Jamp;#252;lich Germany

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10:30 AM - RR8
Break

11:00 AM - *RR8.06
Phase Separation in Reversible Polymer Networks and Rod-polymer Composites

Thomas Gruhn 1 Heike Emmerich 1

1University of Bayreuth Bayreuth Germany

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11:30 AM - RR8.07
Diffusion of Hydrogen in Strained alpha;-Fe

Davide Di Stefano 1 Ivaylo Katzarov 2 Anthony T. Paxton 2 1 Matous Mrovec 1 Christian Elsaesser 1

1Fraunhofer Institute for Mechanics of Materials IWM Freiburg Germany2Queen's University Belfast Belfast BT7 1NN United Kingdom

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11:45 AM - RR8.08
Understanding and Predicting Phase Transformations and Microstructure Evolution in Two-phase Titanium Alloys

Tae Wook Heo 1 Yanzhou Ji 1 Long-Qing Chen 1

1Pennsylvania State University University Park USA

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12:00 PM - RR8.09
Inverse Processing-structure Relation for the Nucleation and Growth Mechanism

David T. Wu 1 Y. H. Lau 1 Siu Sin Quek 1 Mark Jhon 1

1Institute of High Performance Computing, A*STAR Singapore Singapore

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12:15 PM - RR8.10
Multiscale Modelling of Polymers Closely Coupled to Broad Q Neutron Scattering from NIMROD

Geoffrey Robert Mitchell 1 Thomas Gkourmpis 2

1Institute Polytechnic Leiria Marinha Grande Portugal2Borealis Stengund Sweden

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12:30 PM - RR8.11
Multiscale Modeling of CdTe Thin Film Deposition Process

Alexey Gavrikov 1 Dmitry Krasikov 1 Andrey Knizhnik 1 Boris Potapkin 1 Svetlana Selezneva 2 Timothy Sommerer 2

1Kintech Lab Ltd Moscow Russian Federation2GE Global Research Center Niskayuna USA

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12:45 PM - RR8.12
Hybrid Potts-phase Field Model for Coupled Microstructural-compositional Evolution

Eric R Homer 1 Jordan Cox 1 Veena Tikare 2

1Brigham Young University Provo USA2Sandia National Laboratories Albuquerque USA

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