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Symposium CM2 : Advanced Numerical Algorithms for Metallic Systems at the Mesoscale in Materials Science

2017-04-18   Show All Abstracts

Symposium Organizers

Enrique Martinez, Los Alamos National Laboratory
Laurent Capolungo, Georgia Institute of Technology
Daniel Schwen, Idaho National Laboratory
Aurelien Vattre, Commissariat a l'energie atomique
CM2.1: Input to Mesoscale Modeling
Session Chairs
Enrique Martinez
Tuesday AM, April 18, 2017
PCC North, 100 Level, Room 125 B

10:45 AM - *CM2.1.01
Reconciling Ab Initio Modeling of Self-Interstitial Migration with Internal Friction Experiments in Irradiated Zirconium

Emmanuel Clouet 1 , Celine Varvenne 2
1 , CEA Saclay, Gif Sur Yvette France, 2 CINAM, CNRS - Aix-Marseille University, Marseille France

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11:15 AM - CM2.1.02
Point Defects in Materials—Measurement of Elastic Dipoles and Polarisability Effects

Celine Varvenne 1 , Fabien Bruneval 2 , Mihai-Cosmin Marinica 2 , Emmanuel Clouet 2
1 , CINaM - CNRS / Aix-Marseille University, Marseille France, 2 , CEA Saclay, Gif-sur-Yvette France

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11:30 AM - CM2.1.03
Coarse Grained Molecular Dynamic Simulations of the Interaction a Carbon Nanotube with a Bilayer Membrane

Clarence Matthai 1 , Rangeen Salih 1
1 , Cardiff University, Cardiff, Wales, United Kingdom

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CM2.2: Beyond Atomistic Models I
Session Chairs
Emmanuel Clouet
Tuesday PM, April 18, 2017
PCC North, 100 Level, Room 125 B

1:30 PM - *CM2.2.01
A Coupled Continuum-Atomistic Framework for 2D Layered Heterostructures

Ellad Tadmor 1
1 , University of Minnesota, Minneapolis, Minnesota, United States

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2:00 PM - CM2.2.02
Quantifying the Complex Dynamics of Moving Dislocations from the Atomic to the Microscale

Rigelesaiyin Ji 1 , Shuozhi Xu 2 , David McDowell 2 3 , Youping Chen 4 , Liming Xiong 1
1 Department of Aerospace Engineering, Iowa State University, Ames, Iowa, United States, 2 Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, Georgia, United States, 3 School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia, United States, 4 Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, Florida, United States

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2:15 PM - *CM2.2.03
Static Strain Aging—A Diffusive Molecular Dynamics Study

Chad Sinclair 1
1 , University of British Columbia, Vancouver, British Columbia, Canada

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2:45 PM -
BREAK

3:15 PM - CM2.2.04
First-Principles and Grand Canonical Monte Carlo Simulations of Pseudocapacitive Response of MnO2 Electrodes

Yasuaki Okada 1 2 , Nathan Keilbart 2 , Ismaila Dabo 2 , Shin'ichi Higai 1 , Kosuke Shiratsuyu 1
1 , Murata Manufacturing Co., Ltd., Nagaokakyo-shi, Kyoto, Japan, 2 Materials Research Institute, Pennsylvania State University, University Park, Pennsylvania, United States

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3:30 PM - *CM2.2.05
Predicting Materials Strength in BCC Alloys Using Parameter-Less Mesoscale Approaches

Jaime Marian 1 , David Cereceda 2 , Dierk Raabe 3 , Franz Roters 3 , Yue Zhao 1 , Martin Diehl 3
1 , University of California-Los Angeles, Los Angeles, California, United States, 2 , Johns-Hopkins University, Baltimore, Maryland, United States, 3 , Max Planck Institute for Iron Research, Düsseldorf Germany

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4:00 PM - CM2.2.07
Order Parameter Aided Efficient Phase Space Exploration

Amit Samanta 1 , Eric Schwegler 1 , Jonathan Belof 1 , Alexander Chernov 1
1 , Lawrence Livermore National Laboratory, Livermore, California, United States

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2017-04-19   Show All Abstracts

Symposium Organizers

Enrique Martinez, Los Alamos National Laboratory
Laurent Capolungo, Georgia Institute of Technology
Daniel Schwen, Idaho National Laboratory
Aurelien Vattre, Commissariat a l'energie atomique
CM2.3: Beyond Atomistic Models II
Session Chairs
Chad Sinclair
Wednesday AM, April 19, 2017
PCC North, 100 Level, Room 125 B

9:00 AM - CM2.3.02
A New Implementation of the Concurrent Atomistic-Continuum Method with Quasistatic Algorithms and Mesh Refinement Schemes

Shuozhi Xu 1 , Yongchao Liu 1 , Youping Chen 2 , David McDowell 1
1 , Georgia Institute of Technology, Atlanta, Georgia, United States, 2 , University of Florida, Gainesville, Florida, United States

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9:00 AM -
CM2.3.01 Youpin Chen moved to CM2.9.04 Thursday 1130am

9:15 AM - CM2.3.03
Finite-Difference Time-Domain and Monte-Carlo Ray Tracing Hybrid Modeling of Optical Devices and Structures

Mark Portnoi 1 , Christian Sol 1 , Clemens Tummeltshammer 1 , Ioannis Papakonstantinou 1
1 Department of Electrical and Electronic Engineering, University College London (UCL), London United Kingdom

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9:30 AM - CM2.3.04
Phase-Field Crystal Model for Ordered Crystals

Eli Alster 1 , Ken Elder 3 , Jeffrey Hoyt 2 , Peter Voorhees 1
1 , Northwestern University, Evanston, Illinois, United States, 3 , Oakland University, Rochester, Michigan, United States, 2 , McMaster University, Hamilton, Ontario, Canada

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9:45 AM - CM2.3.05
Coupling Deterministic and Stochastic Simulations—An Application to Cluster Dynamics in Materials

Pierre Terrier 1 , Manuel Athenes 2 , Thomas Jourdan 2 , Gilles Adjanor 3 , Gabriel Stoltz 1
1 , Cermics, Ecole des Ponts, Champs-sur-Marne France, 2 SRMP, CEA Saclay, Gif-sur-Yvette France, 3 MMC, EDF R&D, Moret-sur-Loing France

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10:00 AM -
BREAK

CM2.4: Advance Phase Field Models
Session Chairs
Marisol Koslowski
Wednesday AM, April 19, 2017
PCC North, 100 Level, Room 125 B

10:30 AM - *CM2.4.01
On the Incorporation of Environmental Effects in Multi-Scale Modelling Approaches

Esteban Busso 1
1 , ONERA, Palaiseau France

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11:00 AM - CM2.4.02
Phase Field Modelling of θ' Precipitation during Aging of Al-4wt.%Cu Alloys—A Multiscale Approach

Hong Liu 2 , Gustavo Esteban-Manzanares 2 , Barbara Bellon 2 , Ilchat Sabirov 2 , Javier Llorca 1
2 , IMDEA Materials Institute, Getafe, Madrid, Spain, 1 , IMDEA Materials Institute & Technical University of Madrid, Getafe, Madrid Spain

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11:15 AM - CM2.4.03
Modeling Fission Gas Bubble Evolution in Nuclear Fuels with the Phase-Field Method

Larry Aagesen 1 , Karim Ahmed 1 , Daniel Schwen 1 , Yongfeng Zhang 1
1 Fuels Modeling and Simulation, Idaho National Laboratory, Idaho Falls, Idaho, United States

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11:30 AM - CM2.4.04
Coupling Radiation Damage to Phase Field Microstructure Evolution and Thermal Transport

Daniel Schwen 1 , Sebastian Schunert 1 , Larry Aagesen 1
1 , Idaho National Laboratory, Idaho Falls, Idaho, United States

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11:45 AM - CM2.4.05
Microstructure Evolution of Powder Materials during Solid State Sintering—A Phase Field Study

Sudipta Biswas 2 , Daniel Schwen 1 , Vikas Tomar 2
2 School of Aeronautics and Astronautics, Purdue University, West Lafayette, Indiana, United States, 1 Fuel Modeling and Simulation, Idaho National Laboratory, Idaho Falls, Idaho, United States

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CM2.5: New Developments in Dislocation Dynamics
Session Chairs
Esteban Busso
Wednesday PM, April 19, 2017
PCC North, 100 Level, Room 125 B

1:30 PM - *CM2.5.01
ResiduAl Stress Predictions in Nanocrystalline Thin Films

Marisol Koslowski 1
1 , Purdue University, West Lafayette, Indiana, United States

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2:00 PM - *CM2.5.02
Challenges in Using Spectral Methods for Computing Stress Fields from Dislocations

Richard LeSar 2 , John Graham 2 , Anthony Rollett 1
2 Materials Science and Engineering, Iowa State University, Ames, Iowa, United States, 1 Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania, United States

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2:30 PM -
BREAK

3:30 PM - CM2.5.03
Modelling Plastic Deformation in Micro- and Nano- Samples Using the Discrete-Continuum Model

Riccardo Gatti 1
1 , LEM UMR 104 CNRS-ONERA, Chatillon France

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3:45 PM - CM2.5.04
A FFT-Based Formulation for Efficient Mechanical Fields Computation in Isotropic and Anisotropic Periodic Discrete Dislocation Dynamic

Laurent Caplungo 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States

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CM2.6: Discrete Dislocation Dynamics I
Session Chairs
Benoit Devincre
Wednesday PM, April 19, 2017
PCC North, 100 Level, Room 125 B

4:00 PM - *CM2.6.01
Precipitates Strengthening Using Dislocation Dynamics

Sylvie Aubry 1
1 , Lawrence Livermore National Laboratory, Livermore, California, United States

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4:30 PM - *CM2.6.02
OptiDis—Hybrid MPI/OpenMP Parallelism for Large Scale Dislocation Dynamics Simulations

Laurent Dupuy 1 , Arnaud Durocher 1 2 , Pierre Blanchard 2 , Olivier Coulaud 2
1 , CEA Saclay, Gif sur Yvette France, 2 HiePACS, INRIA, Bordeaux France

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CM2.7: Poster Session
Session Chairs
Wednesday PM, April 19, 2017
Sheraton, Third Level, Phoenix Ballroom

8:00 PM - CM2.7.01
A Phase-Field Model for the Development of Surface Morphology during Wet Chemical Etching

Jin-Ru Miao 1 , Kun-Dar Li 1
1 Department of Materials Science, National University of Tainan, Tainan Taiwan

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8:00 PM - CM2.7.02
Computer Simulation of Microstructural Evolution during Oblique Angle Deposition

Sheng-Jie Hong 1 , Yu-Wei Dong 1 , Kun-Dar Li 1
1 Department of Materials Science, National University of Tainan, Tainan Taiwan

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8:00 PM - CM2.7.03
3D Micromechanical Modeling of Dual Phase Steels Using the Representative Volume Element Method and Response Surface Methodology: Parametric Study

Tarek Belgasam 1 , Hussein Zbib 1
1 School of Mechanical and Materials Engineering, Washington State University, Pullman, Washington, United States

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2017-04-20   Show All Abstracts

Symposium Organizers

Enrique Martinez, Los Alamos National Laboratory
Laurent Capolungo, Georgia Institute of Technology
Daniel Schwen, Idaho National Laboratory
Aurelien Vattre, Commissariat a l'energie atomique
CM2.8: Discrete Dislocation Dynamics II
Session Chairs
Jaime Marian
Thursday AM, April 20, 2017
PCC North, 100 Level, Room 125 B

8:30 AM - *CM2.8.01
An Anisotropic Non-Singular Theory of Dislocations

Giacomo Po 1 , Markus Lazar 2 , Jaime Marian 3 , Nasr Ghoniem 3
1 Mechanical and Aerospace Engineering Department, University of California, Los Angeles, Los Angeles, California, United States, 2 Department of Physics, Darmstadt University of Technology, Darmstadt Germany, 3 Materials Science and Engineering Department, University of California Los Angeles, Los Angeles, California, United States

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9:00 AM - *CM2.8.02
Advanced Time Integration Algorithms for Dislocation Dynamics Simulations of Work Hardening

Rayn Sills 2 , Amin Aghaei 1 , Nicolas Bertin 1 , Wei Cai 1
2 , Sandia National Laboratories, Livermore, California, United States, 1 , Stanford University, Stanford, California, United States

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9:30 AM - *CM2.8.03
Extending the Length and Time Scale of Discrete Dislocation Dynamics by Exploiting Hot-Spot Detection and Grain-Based Parallelization

Daniel Weygand 1 , Markus Stricker 1
1 , Karlsruhe Institute of Technology, Karlsruhe Germany

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10:00 AM -
BREAK

CM2.9: Discrete Dislocations to Plasticity
Session Chairs
Wei Cai
Thursday AM, April 20, 2017
PCC North, 100 Level, Room 125 B

10:15 AM - *CM2.9.01
Influence of Dislocation Cross-Slip and Collinear Annihilation on the Evolution of Dislocation Density and Strain Hardening

Benoit Devincre 1
1 , LEM, CNRS-Onera, Chatillon France

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10:45 AM - CM2.9.02
Developing a Crystal Plasticity Model for Metallic Materials Based on the Discrete Element Method

Agnieszka Truszkowska 1 2 , Qin Yu 1 , Alex Greaney 4 , T. Matthew Evans 2 , Jamie Kruzic 3
1 School of Mechanical, Industrial, & Manufacturing Engineering, Oregon State University, Corvallis, Oregon, United States, 2 School of Civil & Construction Engineering, Oregon State University, Corvallis, Oregon, United States, 4 Department of Mechanical Engineering, University of California, Riverside, Riverside, California, United States, 3 School of Mechanical and Manufacturing Engineering, UNSW Sydney, Sydney Austria

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11:00 AM - *CM2.9.03
FFT-Based Algorithms for Micromechanical Analysis of Polycrystalline Metals at the Mesoscale

Ricardo Lebensohn 1 , Reeju Pokharel 1
1 , Los Alamos National Laboratory, Los Alamos, New Mexico, United States

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11:30 AM - *CM2.9.04
Recent Progress in the Concurrent Atomistic-Continuum Method and Its Applications to Thermal Phonon Transport

Xiang Chen 1 , Weixuan Li 1 , Liming Xiong 3 , David McDowell 2 , Youping Chen 1
1 , University of Florida, Gainesville, Florida, United States, 3 , Iowa State University, Ames, Iowa, United States, 2 , Georgia Institute of Technology, Atlanta, Georgia, United States

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CM2.10: Crystal Plasticity
Session Chairs
Markus Stricker
Thursday PM, April 20, 2017
PCC North, 100 Level, Room 125 B

1:30 PM - *CM2.10.01
Crystal Plasticity Simulations on Real Data—Towards Highly Resolved 3D Microstructures

Martin Diehl 1 , Yannick Naunheim 1 , Lutz Morsdorf 1 , Dayong An 1 , Franz Roters 1 , Dierk Raabe 1
1 , Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf Germany

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2:00 PM - CM2.10.02
Crystal Plasticity Simulation of Aluminum Lithium Alloy—Verification and Experiments

Ali Ramazani 1 , Veera Sundararaghavan 1
1 , University of Michigan, Ann Arbor, Michigan, United States

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2:15 PM - *CM2.10.03
Multiscale Modeling of Plasticity Using Data Science Approaches

Surya Kalidindi 1
1 , Georgia Institute of Technology, Atlanta, Georgia, United States

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2:45 PM -
OPEN DISCUSSION

3:00 PM - CM2.10.05
Modeling of Dynamic Recrystallization in Austenitic Stainless Steel 304L by Coupling a Full Field Approach in a Finite Element Framework with Mean Field Laws

Ludovic Maire 1 , Nathalie Bozzolo 1 , Charbel Moussa 1 , Marc Bernacki 1
1 , CEMEF Mines ParisTech, Sophia-Antipolis France

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