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2010 MRS Fall Meeting & Exhibit

November 29-December 3, 2010 | Boston
Meeting Chairs
: Ana Claudia Arias, Robert F. Cook, Clemens Heske, Shu Yang

Symposium O : New Methods in Steel Design---Steel Ab Initio

2010-11-30   Show All Abstracts

Symposium Organizers

Richard Dronskowski RWTH Aachen University
Patrice E. A. Turchi Lawrence Livermore National Laboratory
Yoshitaka Adachi National Institute for Materials Science
Dierk Raabe Max-Planck-Institut fuer Eisenforschung
O3: Poster Session: Berlin
Session Chairs
Patrice Turchi
Tuesday PM, November 30, 2010
Exhibition Hall D (Hynes)

1:00 AM -
O3.3 Transferred to O1.2

O1: Aachen
Session Chairs
Richard Dronskowski
David Steinmetz
Tuesday AM, November 30, 2010
Room 204 (Hynes)

9:30 AM - **O1.1
High Manganese 3rd Generation Advanced High Strength Steel for Automotive Applications.

Bruno De Cooman 1
1 Graduate Institute of Ferrous Technology, Pohang University of Science and Technology, Pohang Korea (the Republic of)

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10:00 AM - O1.2
Transformation Induced Plasticity in Fe-C-Cr-(W)-V.

Uta Kuehn 1 , Julia Hufenbach 1 , Stefanie Kohlar 1 , Horst Wendrock 1 , Juergen Eckert 1
1 , IFW, Dresden Germany

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10:15 AM - O1.3
Multilayered Steel Sheets : Combination of High Stress and Formability.

Pierre Lhuissier 1 , Junya Inoue 1 , Toshihiko Koseki 1
1 Department of Materials Engineering, The University of Tokyo, Tokyo Japan

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10:30 AM - O1.4
The Stability of Retained Austentite in AL-alloyed Trip Steels.

Kemal Davut 1 , Stefan Zaefferer 1
1 Microstructure Physics and Metal Forming Department, Max Planck Institut for Iron Research, Dusseldorf, NRW, Germany

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10:45 AM - O1.5
Modification of Mechanical Properties of Alpha-iron by Hydrogen.

Demetra Psiachos 1 , Thomas Hammerschmidt 1 , Ralf Drautz 1
1 Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universitaet Bochum, Bochum Germany

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11:00 AM -
BREAK

11:30 AM - **O1.6
Development of Steels for High-temperature Energy Systems.

Steven Zinkle 1 , Michael Brady 1 , Yuki Yamamoto 1 , Michael Santella 1 , Phillip Maziasz 1 , David Hoelzer 1 , Jeremy Busby 1 , Lizhen Tan 1 , Gerard Ludtka 1
1 Materials Science & Technology Division, Oak Ridge National Lab, Oak Ridge, Tennessee, United States

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12:00 PM - O1.7
On Assessing the Effects of V(C,N) Morphologies, Blocks and Laths on Creep of Martensitic Steels.

Mallikarjun Karadge 1 , Srinivasan Swaminathan 1 , Chen Shen 2 , Vishwanath Thippeswamy 1 , Ramkumar Oruganti 1
1 , General Electric - Global Research, Bangalore, Karnataka, India, 2 , General Electric - Global Research, Niskayuna, New York, United States

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12:15 PM - O1.8
Copper-nanoprecipitates in Steel Studied by Atom Probe Tomography and Ab-initio Based Monte Carlo Simulations.

O. Dmitrieva 1 , P. Choi 1 , N. Tillack 1 , T. Hickel 1 , D. Ponge 1 , Dierk Raabe 1 , J. Neugebauer 1
1 , Max-Planck Institut, Duesseldorf Germany

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12:30 PM - O1.9
Determination of Precipitate Stability during Thermal Processing of Ultra High Strength Steel Using TEM and Atom Probe Techniques.

Matthew Hartshorne 1 , Caroline McCormick 1 , Paul Novotny 2 , Michael Schmidt 3 , David Seidman 4 , Mitra Taheri 1
1 Materials Science & Engineering, Drexel University, Philadelphia, Pennsylvania, United States, 2 Tool and Alloy R&D, Carpenter Technology Corporation, Reading, Pennsylvania, United States, 3 Stainless Steel Alloy R&D, Carpenter Technology Corporation, Reading, Pennsylvania, United States, 4 Northwestern Center for Atom Probe Tomography, Northwestern University, Evanston, Illinois, United States

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12:45 PM - O1.10
Comparison between Carbide and Nitride Precipitation in Steels: An Atom Probe Tomography.

Frederic Danoix 1 6 , Thierry Epicier 2 , Michel Perez 2 , Alexis Deschamps 3 , Frederic De Geuser 3 , Philippe Maugis 4 , Mohamed Goune 5
1 GPM - CNRS, Université de Rouen, Saint Etienne du Rouvray France, 6 Christian Doppler Laboratory for Early Stages of Precipitation, Department of Physical Metallurgy and Materials, Leoben Austria, 2 MATEIS, INSA de Lyon, Villeurbanne France, 3 SIMAP, Grenoble INP, St Martin d’Hères France, 4 IM2NP, Université Paul Cézanne, Marseille France, 5 , ArcelorMittal Maizieres Research , Maizieres lès Metz France

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O2: Stuttgart
Session Chairs
Richard Dronskowski
Jorg Neugebauer
Tuesday PM, November 30, 2010
Room 204 (Hynes)

2:30 PM - **O2.1
Mechanical Properties and Magnetism: Stainless Steel Alloys from First-principles Theory.

Levente Vitos 1 2 3
1 Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm Sweden, 2 Physics Department, Uppsala University, Uppsala Sweden, 3 , Research Institute for Solid State Physics and Optics, Budapest Hungary

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3:00 PM - O2.2
Effects of Vacancy-carbon Point Defect Clusters on Diffusivity in Metastable Fe-C Alloys.

Mukul Kabir 1 , Xi Lin 2 , Sidney Yip 1 3 , Krystyn J. Van Vliet 1
1 Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States, 2 Department of Mechanical Engineering and Division of Materials Science and Engineering, Boston University, Boston, Massachusetts, United States, 3 Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

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3:15 PM - O2.3
The Origin of Predominance of Cementite Among Iron Carbides in Steel at Elevated Temperature.

Chaitanya Krishna Ande 1 3 , Chang Ming Fang 2 1 , Marcel Sluiter 3 , Marijn van Huis 2 4 , Henny Zandbergen 2
1 , Materials innovation institute (M2i), Delft, Zuid Holland, Netherlands, 3 S&C, MSE, 3mE, Delft University of Technology, Delft, Zuid Holland, Netherlands, 2 , Kavli Institute of Nanoscience, Delft University of Technology, Delft, Zuid Holland, Netherlands, 4 EMAT, University of Antwerp, Antwerp Belgium

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3:30 PM - O2.4
Density-functional Studies of Manganese-rich Austenite–short and Long-range Ordering, Vacancies and Mobility.

Joerg von Appen 1 , Marck Lumeij 1 , Richard Dronskowski 1
1 Institute of Inorganic Chemistry, RWTH Aachen, Aachen Germany

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3:45 PM - O2.5
Carbon-vacancy Interactions in Austenite by DFT and Some of Their Consequences.

Ron Gibala 1 , Chris Wolverton 2 , Art Counts 2
1 Materials Science & Engineering, University of Michigan, Ann Arbor, Michigan, United States, 2 Materials Science & Engineering, Northwestern University, Evanston, Illinois, United States

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4:00 PM -
BREAK

4:30 PM - **O2.6
Ab-initio Based Modeling of Novel High-strength Steels: From a Predictive Thermodynamic Description to Tailored Mechanical Properties.

Jorg Neugebauer 1 , Blazej Grabowski 1 , Fritz Kormann 1 , Johann von Pezold 1 , Tilmann Hickel 1
1 Computational Materials Design, Max-Planck-Institut fuer Eisenforschung GmbH, Duesseldorf Germany

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5:00 PM - O2.7
Quantifying the Strength of Point Defect Based Hydrogen Traps in bcc Iron.

William Counts 1 , Chris Wolverton 1 , Ron Gibala 2
1 , Northwestern University, Evanston , Illinois, United States, 2 , University of Michigan, Ann Arbor, Michigan, United States

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5:15 PM - O2.8
First-principles Study of Electronic Structure and Phase Stability of Copper Sulfide in the Grain Oriented Silicon Steel.

Jianchun Cao 1 , Xiaolong Zhou 1 , Han He 1 , Yongfeng Mi 1 , Yuanyuan Peng 1
1 Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093,China, Kunming China

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5:30 PM - **O2.9
Alloy Design of Steel using Thermodynamic and Kinetic Calculations.

Karin Frisk 1
1 Alloy Development, Swerea KIMAB, Stockholm Sweden

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O3: Poster Session: Berlin
Session Chairs
Patrice Turchi
Tuesday PM, November 30, 2010
Exhibition Hall D (Hynes)

9:00 PM - O3.1
First-principles Study on the Interfacial Energy Between bcc Fe and Transition Metal Carbides.

Na-Young Park 1 2 , Woo-Sang Jung 3 , Jung-Hae Choi 1 , Pil-Ryung Cha 2 , Seung-Cheol Lee 1
1 Computational Science Center, Korea Institute of Science and Technology (KIST), Seoul Korea (the Republic of), 2 School of Advanced Materials Engineering, Kookmin University, Seoul Korea (the Republic of), 3 High Temperature Energy Materials Center, Korea Institute of Science and Technology (KIST), Seoul Korea (the Republic of)

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9:00 PM - O3.10
Detection of Corrosion in Steel-reinforced Concrete by Ferromagnetic Resonance.

David Plusquellic 1 , William Egelhoff 1 , Frank Gayle 1 , James Baker-Jarvis 2 , Mark Stiles 1 , Robert McMichael 1 , Keith Gilmore 1 , Edward Garboczi 1 , Virgil Provenzano 1 , Jack Surek 2 , Shin Chou 1
1 , NIST, Gaithersburg, Maryland, United States, 2 , NIST, Boulder, Colorado, United States

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9:00 PM - O3.2
Effect of Impact Velocity on the Solid Particle Erosion Behavior of Fe-12Cr-5Mn-0.4C Alloy for Overlay Material.

Tae ho Kim 1 , Ki Nam Kim 1 , Jun-Ki Kim 2 , Seon Jin Kim 1
1 Division of Advanced Materials Science and Engineering, Hanyang university, Seoul Korea (the Republic of), 2 Welding&Joining R&D Department, Korea Institute of Industrial Technology, Incheon Korea (the Republic of)

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9:00 PM - O3.4
Influence of Deformation Rate on Overload Performance of Spot Welded Metastable Austenitic Stainless Steel.

Wei Liu 1 , Li Qiang 1 , Chuanjing Sun 1
1 Mechanical Engineering, Beijing Jiaotong University, Beijing China

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9:00 PM - O3.5
Micromechanical Characterization of Multilayered Steel Composites.

Koichi Hirashita 1 , Mitsuhiro Matsuda 1 , Masaaki Otsu 1 , Kazuki Takashima 1
1 Materials Science and Engineering, Kumamoto University, Kumamoto Japan

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9:00 PM - O3.6
Superior Mechanical Properties of FeCrMoWVC.

Julia Hufenbach 1 , Uta Kuehn 1 , Stefanie Kohlar 1 , Horst Wendrock 1 , Juergen Eckert 1
1 Institute for Complex Materials, Leibniz Institute for Solid State and Materials Research Dresden, Dresden Germany

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9:00 PM - O3.7
A Molecular Dynamics Study of Growth and Melting of Semi-spherical bcc-iron Nanoparticles on a Substrate Contacting Undercooled Liquid Iron.

Yasushi Shibuta 1 , Yusuke Watanabe 1 2 , Toshio Suzuki 1
1 Department of Materials Engineering, The University of Tokyo, Tokyo Japan, 2 , JFE Steel Corporation, Kurashiki Japan

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9:00 PM - O3.9
Correlation of Deformation Microstructures in Steels Created by Single-pass Machining with Conventional SPD Microstructures.

Srinivasan Swaminathan 1 2 , Srinivasan Chandrasekar 2 , Richa Verma 2
1 , GE Global Research, Bangalore India, 2 School of Industrial Engineering, Purdue University, West Lafayette, Indiana, United States

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2010-12-01   Show All Abstracts

Symposium Organizers

Richard Dronskowski RWTH Aachen University
Patrice E. A. Turchi Lawrence Livermore National Laboratory
Yoshitaka Adachi National Institute for Materials Science
Dierk Raabe Max-Planck-Institut fuer Eisenforschung
O4: Dresden
Session Chairs
Alexey Dick
Thomas Gebhardt
Wednesday AM, December 01, 2010
Room 204 (Hynes)

9:30 AM - **O4.1
Ab-initio Modeling of Structural and Magnetic Phases of Transition Metal Alloys and Nanoclusters.

Peter Entel 1 , Heike Herper 1 , Sanjubala Sahoo 1 , Denis Comtesse 1 , Fred Hucht 1
1 Faculty of Physics, University of Duisburg-Essen, Duisburg Germany

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10:00 AM - O4.2
Ab Initio Interfacial Austenite/Martensite Energies for Accurate Stacking Fault Energy Calculations in High-Mn Steels.

Alexey Dick 1 , Tilmann Hickel 1 , Joerg Neugebauer 1
1 Computational Materials Design, Max-Planck-Institute for Iron and Steel Research, Düsseldorf Germany

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10:15 AM - O4.3
Effect of Segregation on Grain Boundary Cohesion in Aluminum Σ11(113)[110] Grain Boundary from Ab-initio Study.

Tokuteru Uesugi 1 , Kenji Higashi 1
1 Department of Materials Science, Osaka Prefecture University, Sakai Japan

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10:30 AM - **O4.4
Modeling Magnetism-driven Phase Transformations in Fe-Cr Alloys and Ferritic-martensitic Steels.

Duc Nguyen-Manh 1 , Mikhail Lavrentiev 1 , Sergei Dudarev 1
1 Theory and Modeling, Culham Centre for Fusion Energy, Abingdon United Kingdom

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11:00 AM -
BREAK

11:30 AM - **O4.5
Interplay Between Magnetic and Chemical Disorder in Theoretical Simulations of Phase Transformations in Steels.

Igor Abrikosov 1 , Alena Ponomareva 2 , Marcus Ekholm 1 , Andrei Ruban 3
1 Department of Physics, Chemistry and Biology (IFM), Linkoping University, Linkoping Sweden, 2 Department of Theoretical Physics and Quantum Technology , National University of Science and Technology “MISiS”, Moscow Russian Federation, 3 Department of Materials Science and Engineering, Applied Materials Physics, Royal Institute of Technology, Stockholm Sweden

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12:00 PM - O4.6
Thermodynamic Data of Fe-based Alloys Derived from First Principles.

Tilmann Hickel 1 , Fritz Koermann 1 , Alexey Dick 1 , Joerg Neugebauer 1
1 Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf Germany

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12:15 PM - O4.7
First-principles Prediction of Partitioning of Alloying Elements Between Cementite and Ferrite.

Chaitanya Krishna Ande 1 2 , Marcel Sluiter 2
1 , Materials innovation institute (M2i), Delft, Zuid Holland, Netherlands, 2 S&C, MSE, 3mE, Delft University of Technology, Delft, Zuid Holland, Netherlands

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12:30 PM - O4.8
Elastic Properties Screening of Fe-Mn Alloy Thin Film Spreads Using Nanoindentation.

Thomas Gebhardt 1 , Denis Music 1 , Jochen Schneider 1 , Marcus Ekholm 2 , Igor Abrikosov 2 , Levente Vitos 3 , Joerg von Appen 4 , Richard Dronskowski 4
1 Materials Chemistry, RWTH Aachen University, Aachen Germany, 2 Department of Physics, Chemistry and Biology, Linkoping University, Linkoping Sweden, 3 Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm Sweden, 4 Solid-State and Quantum Chemistry, RWTH Aachen University, Aachen Germany

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O5: Duesseldorf
Session Chairs
Tom Jaepel
Dierk Raabe
Wednesday PM, December 01, 2010
Room 204 (Hynes)

2:30 PM - **O5.1
Structures of Complex-oxide Nanoparticles in Fe-Cr MA/ODS Ferritic Steels with Alloying Additions of Al and Ti.

Luke Hsiung 1
1 Physical and Life Sciences, Lawrence Livermore National Laboratory, Livermore, California, United States

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3:00 PM - O5.2
Precipitation Strengthening of a Nano-cluster-strengthened Ferritic Steel.

Zhongwu Zhang 1 2 , Chain-tsuan Liu 2 3 , Sheng Guo 3 , Jialin Cheng 1 , Guang Chen 1 , Takeshi Fujita 4 , Mingwei Chen 4 , Yip-Wah Chung 5 , Semyon Vaynman 5 , Morris E Fine 5 , Bryan A Chin 2
1 Engineering Research Center of Materials Behavior and Design, Ministry of Education, Nanjing University of Science and Technology, Nanjing China, 2 Materials Research & Education Center, Auburn University, Auburn, Alabama, United States, 3 Department of Mechanical Engineering, the Hong Kong Polytechnic University, Hong Kong China, 4 Institute for Materials Research, and World Premier International Research Center for Atoms, Molecules and Materials, Tohoku University, Sendai Japan, 5 Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois, United States

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3:15 PM - O5.3
Use of Model High Purity Alloys to Study the Tempering Behaviour of Low-alloyed Medium Carbon Steels.

Anna Fraczkiewicz 1 , Muriel Hantcherli 1
1 Centre SMS, UMR CNRS 5146, Ecole des Mines de St-Etienne, St-Etienne France

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3:30 PM - O5.4
The Effect of Nano-precipitates on Strength in a Micro-alloyed Ferritic Steel.

Hesamaldin Askari 1 , Yongfeng Shen 3 , C m Wang 3 , Xin Sun 2 , Hussein Zbib 1
1 Mechanical and Materials Engineering, Washington State University, Pullman, Washington, United States, 3 Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), Northeastern University, Shenyang China, 2 , Pacific Northwest National Laboratory, Richland, Washington, United States

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3:45 PM - O5.5
Evolution of Interfacial Toughness of Dissimilar Metal Bonding.

Shoichi Nambu 1 , Junya Inoue 1 , Toshihiko Koseki 1
1 , The University of Tokyo, Tokyo Japan

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4:00 PM -
BREAK

4:30 PM - **O5.6
Atomistically Informed Continuum Models for Deformation and Failure of Multiphase Steels.

Alexander Hartmaier 1 , Aenne Koester 1 , Anxin Ma 1
1 Interdisciplinary Centre of Advanced Materials Simulation (ICAMS), Ruhr-University Bochum, Bochum, NRW, Germany

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5:00 PM - O5.7
Local Residual Stress Measurement in Slightly Deformed TWIP Steels.

Tom Jaepel 1 , Stefan Zaefferer 1 , Myrjam Winning 1 , Dierk Raabe 1
1 Dept. Microstructurephysics and Metal Forming , Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf Germany

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5:15 PM - O5.8
Dislocation Density-based Constitutive Model for TWIP Steel.

David Steinmetz 1 , Franz Roters 1
1 Department of Microstructure Physics and Metal Forming, Max Planck Institute for Iron Research, Dusseldorf Germany

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5:30 PM - O5.9
Microstructure Evolution in TWIP Steels During Deformation with Strain Path Changes.

Nahid Elhami 1 , Stefan Zaefferer 1 , Ingo Thomas 2 , Harald Hofmann 2
1 Microstructure Physics and Metal Forming, Max-Planck-Institute for Iron Research, Dusseldorf Germany, 2 Research and Development , ThyssenKrupp Steel Europe AG , Duisburg Germany

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5:45 PM - O5.10
Microstructural Modeling of Failure Modes in Martenistic Steel Alloys.

P. Shantraj 1 , T. Hatem 1 , M. Zikry 1
1 Mechanical engineering, North Carolina State University, Raleigh, North Carolina, United States

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2010-12-02   Show All Abstracts

Symposium Organizers

Richard Dronskowski RWTH Aachen University
Patrice E. A. Turchi Lawrence Livermore National Laboratory
Yoshitaka Adachi National Institute for Materials Science
Dierk Raabe Max-Planck-Institut fuer Eisenforschung
O6: Muenchen
Session Chairs
Yoshitaka Adachi
Thursday AM, December 02, 2010
Room 204 (Hynes)

9:00 AM - **O6.1
Integrated Computational Materials Design: Flying Quantum Steel.

Greg Olson 1
1 MSE, Northwestern University, Evanston, Illinois, United States

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9:30 AM - **O6.2
Chemistry and Mechanics of Steel Erosion from First Principles Simulations.

Emily Carter 1
1 Mechanical and Aerospace Engineering and Applied and Computational Mathematics, Princeton University, Princeton, New Jersey, United States

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10:00 AM - O6.3
Helium Retention in Oxide Dispersion Strengthened Steels from First-principles.

Paul Erhart 1 , Jaime Marian 1 , Mike Fluss 1
1 Physical and Life Sciences, Lawrence Livermore National Laboratory, Livermore, California, United States

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10:15 AM - **O6.4
CALPHAD Approach of Fe-Mn Based Alloys—phase Equilibria and Phase Transformations.

Kiyohito Ishida 1
1 Materials Science, Tohoku University, Sendai Japan

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10:45 AM - O6.5
A Study of the Elastic Properties of Fe-Mn-C by Ab-initio Calculations and Nanoindentation.

Stephanie Reeh 1 , Denis Music 1 , Thomas Gebhardt 1 , Jochen M. Schneider 1
1 Materials Chemistry, RWTH Aachen University, Aachen Germany

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11:00 AM -
BREAK

11:30 AM - **O6.6
Ab-initio Calculations for the Understanding of Phase Transitions in Steel.

Philippe Maugis 1 , David Tingaud 2
1 IM2NP, Aix-Marseille University, Marseille France, 2 LPMTM, University Paris 13, Villetaneuse France

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12:00 PM - O6.7
Thermodynamics of High Manganese TRIP/TWIP Steels.

Dejan Djurovic 1 , Bengt Hallstedt 1
1 Materials Chemistry, RWTH Aachen, Aachen Germany

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12:15 PM - O6.8
Solubility Products for Precipitate Phases in Steels from First-principles Calculations.

Tetyana Klymko 1 2 , Chaitanya Ande 1 2 , Marcel Sluiter 2
1 , Materials Innovation Institute, Delft Netherlands, 2 Department of Materials Science and Engineering, Delft University of Technology, Delft Netherlands

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12:30 PM - **O6.9
CVM-based First-principles Calculations for Fe-based Alloys.

Tetsuo Mohri 1
1 Division of Materials Science and Engineering, Hokkaido University, Sapporo Japan

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