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Proceedings of
MMM###Vl Third International Conference
Multiscale Materials ModelingSeptember 18-22, 2006, Freiburg, Germany
Peter Gumbsch
Editor
Organized by Fraunhofer-lnstitute for Mechanics of Materials.
Hosted by University of Freiburg.
Fraunhofer,_tut ^*TALBERT-LUDWIGS-iSSSrffmechanlk UNIVERSITAT FREIBURG
TIB/UB Hannover 89126 174 008
Plenary Talks
Nothing amuses more harmlessly than computation .3
Mike L Klein
Session A
Multiscale Simulations of Soft Matter A
Kurt Kremer
Session Q
Materials Modeling Applications, Limits and Further Needs 5
An Industrial Point of View
Volker Knoblauch
Session R
VII
Symposium 1
Computational Coarse-graining for the strength of materials 9
A AcharyaSession 1L
Evolution of interfaces and boundaries in solids Phase field models 10
H D Alber, 2 PeichengSession 1D
Non-Associated Flow Theory for Plastic Behavior of Crystalline Solids 13
J. Bassani, V. Racherla
Session IB
FIRE' Fast Inertial Relaxation Engine for structural optimisations on all scales 20
E Bitzek, P Koskmen, F. Gahler, M Moseler, P Gumbsch
Session 1G
Gamma-convergence methods for multi-scale modeling 21
A. Braides, L. TruskinovskySession 1D
First-passage Monte Carlo 22
V. Bulatov, T Oppelstrup, M H. Kalos, G H. Gilmer, B. SadighSession 1E
Dislocations In Cubic Crystals Described By Discrete Models 23
A Carpio, LL. Bonilla, I Plans
Session 1C
Relaxation of single-slip single-crystal plasticity with
linear hardening 30
S Conti
Session 1B
Lattice Boltzmann Method' An emergent technique for the numerical
simulation of complex fluids 36
G. Courbebaisse, 8 Chopard, J. Latt, M Deville, 0 MalaspinasSession 1JM
Capillary Impregnation of Nano Pores 37
C.Cupelli.B Hennch, T Glatzel, M Moseler, R Zengerle, M Santer
Session 1JM
Mi2cell: A generic tool for linking micro features into finite element solvers 41
S Das, P V. Sivaprasad, Utpal Borah, Baldev RajSession 1JM
Adaptive Resolution Molecular Dynamics Simulation Changing the Degreesof Freedom on the Fly 4?
I Delle Site
Session 1G
Valence-dependent analytic bond-order potentials for transition metals 43
R. Draut/
Session 1K
VIII
Evolution of Excess Dislocation Density in Torsion, The 44
C Fressengeas, V Taupin, S Varadhan, A J BeaudomSession 1JM
Variational models for plasticity by homogemzation of discrete dislocations 45A Garroni, G Leoni
Session 1B
A Combined Atomistic/Continuum Method For Thermoelastic Problems 46
S Gill K JolleySession 1F
Simulation of aggregating beads in microfluidics on high performancecomputers with a fluid particle method 54
T Glatzel, C Cupelli, U Kuster, R Zengerle, M Santer
Session 1JM
Relaxed potentials and evolution equations 57
K Hackl
Session 1C
Backward error analysis of multiscale symplectic integrators and propagators 65
J Izaguirre, C R Sweet
Session 1F
Phase transformation in bacteriophage T4 tail sheath 68
R James
Session 1N
Differentiate mesoscopic fields in molecular simulation construction,
dynamics and coupling of length scales 69
P Klein, P Baumann, A Streit
Session 1L
On some microscopic stochastic models of materials and their macroscopic limits 73
C LeBns
Session 1G
Partial thermostattmg and multiple time-scale simulation of coarse-grained MD 74
B Leimkuhler
Session 1E
Self organized strain textures 75
P Lloveras
Session 1JM
Vertical and Horizontal Communication across Scales in Materials Simulations
Strain Localization in Al 77
J Marian
Session 1JM
Multiscale models for ion beam deposition 78
M Moseler
Session 1H
Nonlinear Dynamics of Transformation Induced Plasticity in Shape Memory
Alloys (Experimental and Theoretical Study) 79
0 Naimark, V Leont'ev, S Uvarov
Session 1C
IX
Effective computation of single-slip elastoplastic rnicrostructures in finite strains 81
A Orlando, C Carstensen, S Conti
Session 1D
Long Time Scale Simulations of Atomic Structure and Dynamics ,-it Defects in Mewls 85
A Pederson
Session 1JM
Multiscale modeling and simulation of fluid flows in inelastic media 88
P PopovSession 1JM
Multiscale Modelling of Microstructural Evolution dunng Dynamic
Recrystallisation coupling TCM and CA 89
M Qian, 2 X Guo
Session 1JM
Trends in the energetics of non-magnetic bcc transition metals 9/
T Qm, R Drautz, D Pettifor
Session 1JM
Multiscale model of the si CVD process 98
M Rondanini, A Barbato, C Cavallotti
Session 1L
Relaxation of Semiconductor Nanostiuctures using Molecular Dynamicswith Analytic Bond Order Potentials 102
K Scheerschmidt, V Kuhlman
Session 1K
Examples of electron microscopy observations at different length scales 106
D Schryvers, W Tirry, Z Yang, B Bartova, S Ignacova, S Cao, A Snvaslava
Session 10
Micropolar framework for modeling mechanical behavioi at the mesoscale
with taking into account microstructure evolution 112
I Smolm, S Schmauder, P V Makarov, R A BakeyevSession 1JM
Three-Dimensional Numerical Models Based on Tomogram 116
E Soppa, G Fischer, J Nellesen, V Rornanova, H Crostack
Session 1JM
Atomistic Monte Carlo simulations of diffusional phase changes 1 1 /
A Sutton, D R Mason, R E Rudd
Session IK
Inferring the in vivo looping properties of DNA 118
J Vilar, L Saiz, M Rubi
Session IN
Atomistic-continuum coupling on stepped surfaces in epitaxial (growth 119
A VoigtSession 1L
Multi-scale modeling of dislocation pile-ups 120
R VoskoboynikovSession 1JM
X
Mathematical challenges in dislocation pile-up modeling 121
R VoskoboynikovSession 1JM
Homogenized Maxwell's Equations, A Model for Ceramic Vanstors 122
N Wellander, B Birnir
Session 1JM
Studies on Meshless Thermal-Mechanical Analysis Method 123
L ZhangSession 1JM
Hybrid Multiscale Modelling of the Propagation of Grain Boundaries in Epitaxial Growth 124
P Zoont|ens, S C Hendy, T P Schulze
Session 1JM
Structure-property relations for oriented and unonented thermoplastic elastomers 125
P Ponte Castaneda
Session 1D
XI
Symposium 2
Crack growth along symmetrical tilt grain boundaries in copper bicrystals 129
J Aldazabal, J M Martinez Esnaola, J Gil Sevillano
Session 2JM
ModPling Size Effects in Sub-Micron Compression Samples 133
P Andeison P Ml Anderson L Li, W D Nix, S M I Ian
Session 2F
Prediction of the Morphology of Martensite in Nano-Structured Ni-Ti Alloys 134
T Antretter.T Waitz, W Pranger, F D Fischer
Session 2L
Multiscale and mesoscopic modeling and simulation of carbon nanotubes 138
M ArroyoSession 2B
Fully anisotropic 3d dislocation dynamics study of deformation behaviour
in t>2 mtermetallic systems 142
S B Bmer, Q Chen
Session 2G
Atomistic Studies of Stimulated Dislocation Nucleation at Crack Fronts 146
E Bitzek
Session 2C
Interaction of dislocations with gram boundaries in a 3D-nanocrystalline network 147
C Brandl, P M Derlet, H Van Swygenhoven5ession 2JM
Multi-paradigm modeling of dynamic fracture of silicon using ReaxFF reactive force lields 148
M J Buehler, H Fang, J Rye, A van Duin, W Goddard
Session 2C
Plasticity and Dislocation Dynamics in Micro and Nano-scale Cylinders 155
W Cai
Session 2H
Contribution to the study of kinematics of the damage Zone in a brittle material 156
M Chabaat, S DjouderSession ?JM
On the role of lattice discreteness on brittle fracture 161
L Colombo, M Ippolito, A Mattoni
Session 2D
Temperature- and strain-induced microstructure evolution of naiiocrystalline silicon 164
L Colombo, A Mattoni
Session 2F
Atomistic to continuum scale transition for crystalline materials - a
comparative study of quasicontmuum approaches 16/
B Fidel, A Stukowski
Session 2JM
XII
An examination of local atomic deformation computed by means of a
discrete gradient operatoi 170
P Gullett
Session 2JM
Multiscale Modelling of the Early Stage of Thin Film Deposition — from ab
initio to continuum 171
Q Hu,N M Ghoniem
Session 2JM
Atomistic simulations of dislocation-interface interactions in the
fcc/hcp incoherent systems 172
S Hara T Kumagai S Izumi S Sakai
Session 2JM
Large-scale atomistic simulations of nanoindentation Length-scale effects on hardness 175
A Hartmaier
Session 2D
Influence of electronic structure on a nanoelectromechanical shuttle 176
C Huldt, J Kinaret
Session 2JM
Development and Application of Hybnd Coarse-Grained-Particles/Moleculai-DynamicsSimulation method 179
T Igarashi, S OgataSession 2JM
Influence of impurity atoms on the rate of solid phase epitaxy Molecular dynamics study 183
S Izumi, K Murai, S Hara, T Kumagai, S Sakai
Session 2JM
Mechanical Properties and Defect Structures of Nanoscale Materials by Ab Initio
Molecular Dynamics and Temperature Lattice Green's Function Methods 186
K Jindo, V V Hung N T Hoa M Menon
Session 2B
Multiscale computational strategy through coupling 191
M Kalweit, D Drikakis
Session 2B
Collision Dynamics of Nanoparticles 194
M Kalweit, D Drikakis
Session 2JM
Dislocation Core Properties Near Cu/Ni Interface A HybridAtomistic-Continuum Study 197
N Kioussis, M Shehadeh, G Lu, S Banerjee, N Ghoniem
Session 2G
Study of the grain size dependence of plasticity in thin films using
discrete dislocation plasticity 200
R Kumar, L Nicola, V S Deshpande, A Needleman, E Van der Giessen
Spssion 2F
XIII
Size effect in the flow stress of single-crystal microbeams during bonding
a dislocation dynamics study
J LLorca
Session 2H
Micromechanical study of the effect of gram size and strain rate on
the yield strength of nanostructured matenals
R Lebensotin, E M Bnnga.A Caro
Session 2E
201
204
Kinetics and thermodynamics of pressure-induced phase transitions
in semicondurtoi nanoparticles208
N Marzan
Session 2E
Non planar core and dynamic emission of dislocation loops in fee crystals 209
D Mordehai, G Makov, I Kelson
Session 2G
Atomistic simulations of dislocation-grain boundary interactions in tungsten 21 -i
M Mrovec, Y Cheng, C Elsasser, P Gumbsch
Session 2D
Constitutive model for glassy polymers with shear transformation
zones plasticity and reptation-based viscoelasticity 21 /
S Nikolov, D Raabe, F Roters
Session 2L
Energetics of bending carbon nanotube 218
S OgataSession 2JM
Hybrid density-functional-iheory/molecular-dynamics/codrse-cjiaincd-parliclcssimulation schemes for reaction processes at nano-interfaces 2 1')
S OgataSession 2B
Intensive octahedral slip as the origin of cleavage in indium single crystals )l\
P Panfilov, M Yu Gutkin
Session 2JM
An atomistic-continuum multiscale approach towards technologicalrealization of carbon nanotube actuators 224
L Pastewka
Session 2JM
Nanomechanics New experiments in atom resolved AFM and nanoimprint lithography 22')
J Pethica
Session 2C
Simple model to understand the cleavage of diamond from the bond brcil ing 22(>
P Pou, P Gumbsch, R Perez
Session 2D
3D dislocation dynamics simulations of micron-sized fee ni crystals 22 /
S Rao
Session 2G
XIV
Instability Analyses of Nanognd Structures with Quasicontmuum Beam Model 228Y Shibutani, H Tanaka
Session 2JM
Finite elements computation of mechanical properties of copper thin
film under tensile and cyclic loading 231
F Siska
Session 2JM
New theoiy of eloctromigration 232
A Sutton, T N Todorov
Session 2B
Temperature Dependence of Peierls-Nabario Barrier in Strained Crystal 233
A Felezhmkov, IL Maksimov
Session 2JM
Numerical method for homogenization in non-linear isotropic and anisotropic elasticity 237
I Temizer, P WriggersSession 2T
Life of a dislocation in a nanocrystallme fee metal 241
H Van Swygenhoven, P M Derlet
Session 2G
Size effect in the plastic response of sub-urn sized pillars a three dimensionaldisciete dislocation dynamics study 244
D WeygandSession 2H
Defect nucleation and shear instability of TiAl under different shear
condition an atomistic simulation 248
D S Xu, H Wang, R WangSession 2D
On The Arrangament Of Inhomogenity For MTM Method Used
Elastic Moduli Estimation Of Particulate Composites 249
S Yilmaz
Session 2JM
From 2D HRTEM images to 3D atomistic/continuum models of GaN/AI203
interfacial region 253
T Young, J Kioseoglou, P Dluzwski, P Komninou
Session 2JM
Atomistic Study of Structure and Failure of fcc/bcc Fleterophase Boundaries 254
A Hashibon
Session 2JM
Molecular Dynamics Simulations of the Mechanism of Twin Boundary Migrationof Nano-twinned Copper Crystals 255
I Li, N M Ghoniem
Session 2JM
Fiber-reinforced elastomers effective behavior, microstructure evolution and
macroscopic instabilities 256
P Pome Castanpda
Session 21
XV
On contact and size effects in discrete dislocation modelling of wedge indentation 2'>/
E van dor Glessen, A Widjaja, V S Deshpande, A Necclloman
Session 2H
XVI
Symposium 3
Negative strain rate sensitivity and the cntical nature of type A bandsin the Portevin-Le Chateher effect 263G Ananthakrishna
Session 3G
Field Theory for Mesoscopic Dislocation Mechanics 271
A AcharyaSession 3K
On the Physics of Massive Crack Branching 272I Anas, J Knap, M Ortiz
Session 3S
Atomic scale simulation study of dislocation formation at surfaces 275S Biochard
Session 3JM
Dislocation Glass 276B Bako
Session 3E
Modeling size effects in plasticity 277
V Beato
Session 3L
Scaling properties of fracture surfaces 278E Bouchaud, D Bonamy, L Ponson
Session 3N
Percolation of force networks and deformation properties of granular matter 279
I Corominas, R Pastor-Satonas, M -Carmen MiguelSession 3JM
Glassy relaxation of dislocation systems 280
F Csikor
Session 3G
Dynamics of the peel front and the nature of acoustic emission
during peeling of an adhesive tape 281
R De, G AnanthakrishnaSession 3N
Criticality and Stochastic Flow in Microcrystal Plasticity 282
D Dimiduk, C Woodward, M D Uchic, S I Rao, T A ParthasarathySession 3G
Constraint effects in grain boundary networks 289
C S McGarnty, P Duxbury, E A Holm, B Reed
Session 3r
Statistical analysis of dislocations in plastically deforming crystals 292
A El-Azal), J DengSession 3K
XVII
Shear Banding and Short Range Order in Simulated
Nanoindentation of a Metallic Glass 296
M. Falk, Y Shi
Session 3F
Universality and hysteretic dynamics in dynamic fracture the rapid
fracture of buttle gels -502
J Fmeberg, A Livne
Session 3P
Roughness of a mode m-plane crack front propagating along ci hetcroqpneoir,
cohesive mteiface in a brittle medium -i 10
J Gil Sevillano, D Gonzalez, J Martinez-Esnaola
Session 30
Dynamics of coarse grained dislocation densities fiom an effective lice eneigy 31 /
I Groma, Geza GyoigyiSession 3K
Fiber bundle model with stick-slip dynamics 321
Z Halasz, F Kun
Session 3JM
Dislocation interactions and diffusion terms in a 3D continuum theoiy of dislocations 324
T Hochrainer
Session 3K
Tailure of multi-filament tows experiments and statistical analysis 32S
P Hahner
Session 3P
Fragment masses and velocities in impact 326
K Kovacs, F Kun
Session 3JM
Unfolding the hidden order in acoustic emission data in the peeling of an adhesive tape -130
J Kumar, R De, M Ciccotti, G Ananthakrishna
Session 3JM
Fiber models for the failure of composite materials i 34
F Kun
Session 30
Linear and non-linear mechanics of filled elastomers, the role of the
gradient of glass transition temperature 142
F Lequeux, H Montes
Session 3N
1/f Noise and dislocation avalanches i44
L Laurson, M J Alava
Session 3E
Hall-Petch law as a consequence of intermittent flow 348
F Louche t, I Weiss, T Richeton
Session 3H
Statistical kinetics ol quasi-brittle fiadurc i',\
A M.ilkin. I ShulniHiin
Session 3IM
XVIII
Plastic flow in crystalline materials Defects, geometry, and disorder 352M C Miguel, P Cervera, P Moietti, S ZappenSession 3L
Structural-Scaling Transitions in Mesodefect Ensembles as Mechanisms of
Plasticity and Failure 354
0 Naimark
Session 3E
Dislocation-Motivated Constitutive Equations and Application to size effectsin constrained plastic flow 358
N Nikitas
Session 3JM
Fracture in Three-Dimensional Random Fuse Model Recent Advances ThioughHigh-Performance Computing 359P Nukala, S Simunovic, S ZappenSession 30
Anisotropy-induced localization in 2D linear and non-linear porous materials scalingin the dilute limit 368
Y Pellegrini, F Willot, M Idiart, P Ponte Castaneda
Session 3E
Numerical FFT computations of 2D perfectly plastic, perfectly disordered,
porous media link between cluster statistics and stress/strain curve 369Y Pellegrini, F Willot
Session 3JM
Critical character of plasticity from AE experiments 370
T Richeton, J Weiss, F Louchet, P Dobron, F Chmelik
Session 3H
Continuum Theory of 3D-Dislocation Systems Towards a Numerical Implementation 373
S SandfeldSession 3JM
Quantifying the Complexity of the Portevm-Le Chatelier Effect 374
A Sarkar, P Barat and P MukherjeeSession 3JM
Failure in snow as a multiscale process 375
M Schneebeli, C Sigrist, J Schweizer
Session 3L
Multiscale deformation patterns in single crystal plasticity An investigationof slip line patterns and deformation-induced surface topography 378
J SchwerdtfegerSession 3JM
Numerical investigations of the strain rate sensitivity on the stress/strain fields 379
P Spatig, P Mueller, R Bonade
Session 3JM
Modeling of Shock-Wave Failure in Brittle Materials 380
M Steinhauser, M Kuhn
Session 3JM
XIX
Inhomogeneus elasto-plastic response of model amorphous materials 383
A TanguySession 3S
Crack piopagation along polymer/non-polymer interfaces 384
W Vellinga, S Fedorov, J De Hosson
Session 3T
XX
Symposium 4
Multi-Scale Modelling foi Hot Defoimation of Aluminium Alloy 393
M Abbod, I Howard D Linkens M Mahfouf
Session 4N
Tensile properties and internal friction study of thermal and athermal dislocation
movement in Fe-Cu alloy as a function of Cu precipitation 396
A Al Mazouzi, M J Konstantinovic
Session 4JM
Microstructure-Property Relationships of DIN22NiMoCr37 Steel in Simulated
Coarse-Gramed Heat-Affected-Zone Microstructures 397
M J Balart Murna, J F Knott
Session 4JM
Effective domain wall-obstacle interactions for micro-mechanical modelling of
ferroelectric ceramic materials 400
A Belov, W Kieher
Session 4D
Stress Induced Grain Boundary Migration in Polycrystalline Via Structures 404
D Bentz, M Bloomfield, T Cale, R Gutmann, J Lu
Session 4F
New micromechanical approach to account for internal lengths within
plastically deforming polycrystals 408
S Berbenni, M Berveiller, N Nicaise
Session 4N
ParaDiS crystal strength by direct simulation 412
V Bulatov, V V Bulatov, Wei Cai, R. Cook, T Diaz de la Rubia, J N Florando, M Hiratani,
G Hommes, L. L Hsiung, T G Pierce, M Rhee, M TangSession 4C
Influence of superimposed normal loading on the shear strength in bcc metals 414
M Cerny, J Pokluda
Session 4JM
Fe-BCC plasticity at low temperature, from molecular dynamic to discrete
dislocation dynamic 418
J Chaussidon, M. Fivel, D RodneySession 4G
Elasto-plasticity as a limit of Cosserat plasticity 421
K Chelminski, P Neff
Session 4JM
Effective mechanical behavior of isotropic multi-micro-cracked materials 425
L Colombo
Session 4JM
Constructing and characterising tailor-made grain boundary dominated
structures for atomistic simulations 426
P Derlet, C Brandl, H Van SwygenhovenSession 4G
XXI
Size Effects on the Stiength of Micio-crystals 429
J El-Awady, N M Ghoniem
Session 4B
Multi-Time Scale Analysis of Cyclic Deformation in Polycrystalline Metals 430
S Gosh, S ManchirajuSession 40
A Framewoik foi Automated 3D MicrostruUural Analysis &
Representation 4 38
M Groeber, Y Bhandan D Dimiduk, S Ghosh M Ucluc
Session 4S
Micro-macro Approach foi frost heave of Haidened Cement Paste anil Mortar 447
M Ham, P WnggersSession 4C
On the Multipolar Character of Dislocation Distributions 451
C HartleySession 4B
Yield stress model for both metals and polymers effects for strain rate and temperature 455
C Husson, S Ahzi, J Richeton
Session 4JM
Fracture prediction in sheet metal forming piocess application to the
deep-drawing of OFHC copper metals 458
C Husson, S Ahzi, F Biltoryst, M OudjeneSession 4N
Precipitate shape and coherency loss mechanisms in Au-Rh alloys 462
P Jing H J Lee J H Shim, B D Wirth
Session 4F
Molecular dynamics of a 2D Lennard-Jones body with shape memory 463
0 Kastner
Session 4G
Multiscale Investigation of Interfacial Dislocation Mechanisms 465
H Khater, DJ Bacon, RC Pond, A Serra
Session 4D
Mesomechanical Simulation of Elastic Wave Propagation in AI203 f cramns 469
S Knoll, M Sauer, K Ihoma
Session 40
Ineversible Strain and Damage in the Brittle Fracture Materials 4/3
N Konchakova
Session 4JM
Multiscale modeling of fracture in fiber reinforced composites 4/6
J lloica.C Gonzalez, J SeguradoSession 4D
formulation based on last found luinsfonns foi the calc ulrition
of the n in re mice hamuli behavior of plastic ally defoirnerl 3 [) polye lysuls All
R lobeesohn
Session AH
XXII
Dislocation dynamics simulations in bcc metals
R Madec
Session 4C
478
Selected Examples of Cellular Automata - Finite Element Modelling in Material Processing 479
P Maciol, J Gawad, L Madej M PietrzykSession 40
Atomistic Study of Moving Dislocations in Disordered Alloys 483
J Marian
Session 4JM
Multiscale analysis of gas transport properties in fruits by means of
microscale material models 484
H K Mebatsion. F Mendoza, T A Nguyen, B M Nicolai. P Verboven, B E Verlmden
Session 4G
Effect of Titanium content on the Microstructure and Weai Properties of
Fe-TiC Composite 488
K Mehrabi, M R Rahimipour, E Tohidloo
Session 4JM
Metallurgical Characteristics of ESR Processing in Recovery of C300
Maraging Steel Scraps 489
K Mehiabi, M R RahimipourSession 4JM
Relating Ab Initio Mechanical Behavior of Intergianular Glassy Films in (3-Si3N4
to Continuum Scales 490
A Misra, W Y Ching, J Cheng, L OuyangSession 4JM
Grain size dispersion effects on local and overall behaviours of heterogeneous materials 493
N. Nicaise, S Berbenni, M Berveiller
Session 40
Miciomechamcal modelling of sharp indentation experiments in single
crystals and polycrystals 496
J Ocenasek, J Alcala, 0 Casals
Session 4JM
New estimates of the effective elastic properties of the semi-crystallline polyethylene 497
0 Gueguen, S Ahzi, S Belouettar, A Makradi
Session 4JM
Strain rate and temperature effects in atomic-scale dislocation-obstacle mteractionsSOO
Y Osetskiy, DJ Bacon
Session 4L
Atomic-scale effects in dislocation-obstacles interactions 501
Y Osetskiy, D J Bacon
Session 4L
Potential Range Effects and the Properties of Materials 502
Y Paidar, A OstapovetsSession 4H
XXIII
Multiscale Modelling of Sintering 505
J Pan, H Ch'ng, R Huang
Session 4F
Effect of Poiosity on the Elastoplastic Behavior of High Performance-Cast Alloys, The 509
M Ries, B Hadler, C Krempaszky, E Werner
Session 4N
Preliminary developments of 3D dislocation dynamics modelling adaptedto 16MND5 ferntic steel in connection with TLM observations 510
C Robertson, J Chaussidon, M Fivel, K Obrtlik, D RodneySession 4B
Nonlineai Dynamic Fe Analysis Of An Artificial Bird Striking An Aero-Fngine Fan Blade 511
M Ronghai, S A Meguid, T Y NgSession 40
Constitutive Modelling Based on Physical Mechanisms 514
F Roters
Session 4C
Modelling Of Texture Evolution For HCP Materials Using Different
Approaches (Sachs, Constrained-Hybrid, Self-Consistent, Taylor) 515
S Ahzi, H Garmestani, S M'Guil
Session 4P
Coarse Grain Molecular Dynamics Model of Materials Interface Using SPH and
DPD Methods 518
K Saitoh
Session 4G
Multiscale model for the cracking resistance of 7000 Al alloys 522
F Schyvaerts, Y Brechet, P Onck, T Pardoen
Session 4P
Atomistic Study of Dislocation Assisted Martensitic Transformation of Cu
Precipitate in Fe 526
J Shim, Y W Cho, W W Kim, S C Kwon, B Wirth
Session 4H
Development of micro deformations theory the account of polycrystallinematerial gram sizes 530
V Schneider, Y ChernyakovSession 4B
Development of Representations of Microstructural Information Using Automated
Classification and Automated Basis Function Generation Methods 534
J Simmons, M DeGraef, D Dimiduk
Session 4S
Phase field coarsening model for Ni-AI-Ti ternary alloys 535
G Smqh, S Amancherla, L JiangSession 4E
Monte Carlo study on the Nucleation and Grain growth of a polycrystalline matrix 540
P V Sivaprasad, KPN Murthy, B RajSession 4E
XXIV
Multiscale Physics of Failure Mechanisms in Power Technology Metallization
under Cyclic Loading 544
T Smorodin, M Stecher, J Wilde
Session 4JM
Microstructure & Property Modeling in Ni-base Superalloys 547
S Sondhi, M Henry, D Wei
Session 4P
Research of thermoactivated changes of the structure of antiphase boundaries
in Cu3Au and Ni3AI alloys 551
M Starostenkov E Dudnik
Session 4F
Atomic-level modelling of dislocation interactions 555
D Stewart, D Bacon K S Cheong, S Hendy, D Knowles Y OsetskySession 4L
Three-Dimensional Computer Modeling on the Development of Bubbles
in Polycrystalline Materials 556
T Suzudo H Kaburaki, Y Fukuda, M Itakura
Session 4P
Experimental investigation and multiscale modeling of orientation fields in mesocrystals 560
B Svendson, M Henning, V Levkovitch, H Vehoff
Session 4D
Static recrystallization simulation using phase-field model based on
crystal plasticity theory 562
T Takaki Y. Higa, Y Tomita, A Yamanaka
Session 4E
Laser Post-Treatment of Plasma-Sprayed Yttrium-Stabilized Zirconia Coatings 566
D Tolksdorf, H Weckmann
Session 4JM
Slip system based model for work hardening and softening of aluminium
including strain path change effects 567
S Van Boxel, M Seefeldt, P Van Houtte, B Verlmden
Session 4P
Effect of Non-Glide stresses on Deformation of BCC Metals at Finite Temperatures 571
V Vitek, R GrogerSession 4H
Size effects on micro-twinning in NiTi shape memory alloys 575
M F WagnerSession 4D
Dislocation dynamics simulations of high strain rate deformation of FCC Cu 576
Z Wang, R LeSar
Session 4B
Development of precipitate strengthening model for Cu Co Alloys 577
B Wirth
Session 4L
XXV
Anisotropic Liquid Phase Sintering Investigated by Means of
Micromechanical and Discrete Element Modeling 578
A Wonisch, K Korn, 1 Kraft, H Riedel
Session 4L
Molecular Dynamics Study of inteifacial Dislocation Network at Gamma/Gamma-Prime Inteiface in Ni-
Based Superalloys 582
K Yashiro, J R Pangestu, Y lomita
Session 4H
Study of deformation and texture evolution during nanoindentatinn in a Cu single crystal using
phenomological and physically-based crystal plasticity Ft models 585
N Zaafaram, D Raabe, F Roteis
Session 4P
Modeling the influence of grain boundaries on deformation icsistance bystatistical dislocation theory 589
X Heng, W Blum, P Eisenlohr
Session 4B
XXVI
Symposium 5
Multiscale Model of Morphogenesis 595M Alber
Session 5G
Erythrocyte membrane properties revisited 596
T Auth, N Gov, S Safran
Session 5L
Active Self-Organization Of Myosin II Motors And Actin Filaments 597A Bernheim-Groswassei
Session 5H
Electromechanical coupling in membianes 598
W Brownell
Session 5D
Nanomechanics of collagen fibrils 599
M J Buehler, E Loukaides
Session 5G
Analytical result for the plectonemic response of supercoiled DNA 605N Clauvelin, S Neukirch, B AudolySession 5C
Molecular-Level Modeling for Erythrocyte Deformation and Related Disease States 609
M Dao, J Li, S Suresh
Session 5L
Elasticity of gels with active cells 610
R De
Session 6JM
Efficient simulation of coarse-grained lipid membranes 611
M Deserno
Session 5L
Key roles for elasticity of matrix and cortex - from atomistic simulation to simple
thermodynamic model 614
D Discher
Session 5E
Mechanical Properties of Icosahedral Virus Capsids 615
G Gompper, G VhegenthartSession 5K
Membrane fluctuations driven by actin and myosin waves and quantized division 622
N Gov, R Shlomovitz
Session 5D
Active Transport in Disordered Microtubule Networks 623
R Granek, J Klafter
Session 5H
XXVII
Vibrations in Proteins Fractons and Dynamics Detected by Single Molecule Experiments 624
R Granek, A Kahana, G Kenan, M Elbaum
Session 5E
Rewiring the T cell signaling network using solid-state nanostructuics 626
J Groves
Session 5F
How to coarse gram ion potentials in aqueous solutions 636
B Hess C Holm N van der Vegt
Session 1H
Microscopic simulations of macroscopic consequences fixing the continuum
and hybrid methods 642
U landman
Session 5B
Membrane fluctuations around inclusions 644
Ch D Santangelo, 0 FaragoSession 5C
Scanning Probe Microscopy of Cytoskeleton Netwoiks 651
A Ostafm
Session 5F
Mechanics of Retrovirus Replication Cycle 652
I Rousso
Session 5K
Theory of cell adhesion and elasticity 653
S Safran, A Besser, R De, A Nicolas, A Zemel
Session 5B
Mechanical behavior of single living cells under stretch and compicssion using
micro force sensors 654
T Saif. S YangSession 5G
From DNA to chromatin the physics of DNA compaction 65/
H Schiessel, M Depken
Session 5C
Computational Modeling of Cell and Molecular Mechanics and Human Disease States 660
S Suresh
Session 5B
Cellular shape formation driven by aggregation of membrane proteins 661
A Veksler
Session 5D
XXVIII
Symposium 6
Effect of undersized Fe atoms on dynamic behavior of interstitial configurationnear an edge dislocation in V using molecular dynamics simulation 665
Y Abe, H Matsui
Session 6G
On the correlation between microstructure and hardening evolution under irradiation
of low Cu RPV steel in comparison with model alloys 669
A Al Mazouzi M Jardin, M Lambrecht and L Malerba
Session 6JM
Surface Roughening Mechanisms for Tungsten Exposed to Laser Ion, and X-ray Pulses 670
M Andersen N M Ghoniem
Session 6H
Microstructure evolution for fission reactor cladding formed by zirconium alloysapplication to Monte Carlo simulations 671
C Arevalo, M J Caturla, J M Perlado
Session 6JM
On the direct relationship between macroscopic phenomena of plastic flow
localization and solids microchaiactenstics 675
S Barannikova, L B Zuev, S A Barannikova, V I Danilov
Session 6JM
Generalized phase field modeling for microstiuctural evolutions in irradiated materials 679
P Bellon, A Badillo, Y Liu, P Krasnochtchekov, R. S Aveiback
Session 6E
Phase field modeling of the evolution of composition in a binary alloy under irradiation 687
P Bellon, A Badillo, Y Liu, P Krasnochtchekov, R S Averback
Session 6JM
Monte Carlo simulation of helium thermal desorption from bcc iron 688
V Borodin, PV Vladimirov, A MoslangSession 6F
Impact of point defects, small clusters and dislocations on the thermal
conductivity and dimensional stability of 3C-SiC, The 692
T Bus, Brian D Wirth Yutai Katoh, Lance L Snead
Session 6H
Modeling radiation damage in FeCr alloys 693
A Caro, E M Lopasso, M Caro, D A Crowson, S G. SnvilliputhurSession 6N
Spatial correlation effects in irradiated materials rate theory vs kinetic Monte Carlo
simulations 695
M Caturla, C J Ortiz
Session 6F
Influence of carbon impurities on He migration and clustering in a-Fe 699
M Caturla, C C Fu, C J Ortiz, F Willaime
Session 6F
XXIX
3-D atomic-scale experimental and modelling studies of copper precipitationin low alloy steels 703
A Cerezo, S Huosawa, A Morley G Sha, G D W Smith
Session 6S
Crack nucleation from dislocation-gram boundary interaction in tungsten 704
Y Cheng, M Mrovec P Gumbsch
Session 6JM
Dislocation interaction with the local stress field of a ^ 9 tilt giam boundary in tungsten /OS
Y Cheng, M Mrovec, P Gumbsch
Session 6JM
Vacancy-edge dislocation interaction in fee metals, The 708
E Clouet, D Mordehai
Session 6P
Atomistic simulation of amorphization thenno-kinetics in lanthanum pyrozirconate 712
J P Crocombette, A Chartier, W J Weber
Session 6K
Interatomic potentials for materials with interacting electrons 713
S Dudarev, P M Derlet
Session 60
Artificial intelligence applied to atomistic kinetic 721
F Djurabekova, R Dommgos, G Cerchiara, N Castin, L Malerba
Session 6JM
Defect kinetics in electron irradiated steels a multiscale modelling /24
C C Fu, A Barbu J L Bocquet, L Joly, F Willaime
Session 6JM
Atomic transport via interstitials in dilute Fe-P alloys 725
C C Fu, E Meslin, A Barbu, F Gao, F Willaime
Session 6G
Stability of open and collapsed vacancy type clusters in bec iron 726
M Gilbert, S L Dudarev, P M Derlet, D G Pettifor
Session 6JM
Molecular dynamics modeling of cavity strengthening in irradiated iron 729
S M Hafez Haglnghat, R Schaeublin
Session 6P
Impurity-induced decohesion in iron gram boundary - A first-principles study - 733
H Kaburaki, M Yamaguchi, Y Nishiyama, M Shiga, H Matsuzawd
Session 6T
Ageing of steels by nucleation and growth of Cu precipitates - understood bya synopsis of various experimental methods, molecular dynamic s and Monte-C arlo
simulations of energy minimization 736
P Krzler, C Kohler P Binkele, D Wilier, T Al-Kassab
Session 6S
Validation of an improved Cluster Dynamics method based on Monte C arlo inputs /40
J LepinouxSession 0E
XXX
Cluster expansion-based Monte Carlo simulations of Fe-Cr solid solution 744
M Lavrentiev, D Nguyen-Mann, R Drautz, P Klaver, S L DudarevSession 6N
Influence of Cr content on the microstructural evolution of electron irradiated Fe-Cr
binary alloys a multiscale modelling study 748
L Malerba
Session 6N
Ordering and clustering in Fe-Cr binary alloys an atomistic simulation study 752L Malerba, G U Bonny D A Terentyev, P Olsson, C Domain
Session 6JM
Ob|ect kinetic Monte Carlo study of sink strengths 755L Malerba, C Becquart C Domain
Session 6JM
Dislocation Dynamics Approach for fee Metals Implementation of Partial Dislocations 758
J Marian
Session 6P
Combining ab initio and empirical potential calculations to study interstitial clusters
in alpha-iron 759
M C Mannica, F Willaime
Session 6G
Defects produced in irradiated fused silica influence of hydrogen concentration 760F Mota, M J Caturla, J Molla, J M Perlado, A Ibarra
Session 6JM
Collective modes of mesodefects and "slow dynamics" of damage-failuretransition in materials 764
0 Naimark, S Permyakov V Leont'ev, Y Bajandin, V Oborin
Session 6JM
Point defect diffusion in Zirconium under tensile strain 766
K Nakashima, A Nomoto, N Soneda, K Ogata, K. Kamimura
Session 6JM
Magnetic properties of point defects and nano-clustenng in Fe-Cr alloysa systematic ab initio study 767
D Nguyen-Mann M Lavrentiev, S Dudarev
Session 6JM
Vacancy effect on the precipitate nucleation in Fe-Cu alloy 771
S Nishitani, A Seko, K Yuge, I Tanaka
Session 6T
Atomic-scale plasticity in presence of Frank loops 774
T Nogaret, C Robertson, D RodneySession 6P
SIA-loop transformation and growth by cascade overlapping in bec Fe 778
A Nomoto, N Soneda, A Takahashi
Session 6JM
Equilibrium structure and thermal activation of dislocation loops in BCC metals 779
K Ohsawa, E Kuramoto
Session 6G
XXXI
Atomic-scale mechanisms of cleared channels formation in neutron-irradiated fee metals 782
Y Osetskiy, R E Stoller, S Zinkle
Session 60
Interatomic potentials consistent with thermodynamics The cases of FeCu and hpCr 783
R Pasianot, G Bonny, L Malerba
Session 6N
Influence of inertia on dislocation dipoles strength /86
L Pillon, C Denoual R Madec, Y P PellegriniSession 6JM
First Principles Study of Palladium in Silicon Carbide, A 787
G Roma
Session 6H
Physical-chemical investigation and modeling of netlike polymerization of
negative SU-8 resist during X-ray lithography processes 788
E Reznikova V. Nazmov, J Mohr, A Last
Session 6E
Modeling of Irradiation of Titanium Powder With Nd YAG Laser 789
D Srinivas S
Session 6JM
Atomistic simulations of irradiated magnetic nanocrystalline iron 790
M Samaras, P. M Derlet, H Van Swygenhoven, M Victoria
Session 6JM
Stability of vacancy clusters in fee crystals 791
M Starostenkov
Session 6JM
Point defects and their influence on thermoactivated disordering process of
Ni3Al intermetallide 792
M Starostenkov, G M Poletaev, N Cholodova
Session 6H
Influence of Cr content on the microstructural evolution of electron
irradiated Fe-Cr binary alloys a multiscale modelling study 796
D Terentyev, L Malerba, P Olsson
Session 6JM
Structure and Mobility of Radiation-induced Defects in MgO 797
B UberuagaSession 6K
Ab initio study of the core structure and mobility of screw dislocations in ±4"e 805
L Ventelon, F Willaime
Session 6JM
Modeling the effects of irradiation and the need for experimental validation 809
M Victoria
Session 60
Interdependent nucleation of self-interstitial and vacancy clusters in displacementcascades in Cu 810
R VoskoboynikovSession 6JM
XXXII
Stability and mobility of self-interstitials in hcp-Zr from first principles 811
F Willaime, G Verite, C C Fu
Session 6JM
Kinetic Monte Carlo modeling of cascade aging and damage accumulation
in Fe-Cu alloys 812
B Wirth, P R Monasteno, G R Odette
Session 6F
MD simulations of dislocation interactions with stacking fault tetrahedron and
Frank loops in Cu 813
B Wirth, H Jee Lee, L SaintoyantSession 6JM
Modeling radiation damage evolution in Fe-Cr alloys 814
B Wirth, H Jee Lee, B Sadigh, J Hyeok Shim, K WongSession 6JM
Modeling point defect interactions in pure Fe and Fe-Cr alloys 815
K Wong, J H Shim, B D Wirth
Session 6G
Atomistic Measures of Strength, Deformation and Reactivity Toward Multiscale
Modeling of Chemo-Mechanical Phenomena 816
S Yip, T Zhu, J Li
Session 6T
XXXIII
Symposium 7
Theoretical study of the semi-coherent Sr1i03/SrZr03 interface byfirst-principles calculations 819
J Albina, M Mrovec, B Meyer, C ElsSsser
Session 7P
Atomic-scale simulation of helium bubbles in aluminum 823
B Ao, X Wang J Yang, W Hu, J Xia
Session 7JM
Functionahzed molecular monolayers contacted to silicon surfaces 826
F Cleri, S Letardi
Session 7S
Development of a classical force field for the simulation of solvated proteins on
oxidised and hydroxylated silicon surfaces 830
D Cole, M C Payne, L Colombi Ciacchi
Session 7JM
Use of Multi-scale modelling to predict the degradation of metals in real environments 831
I Cole
Session 7JM
Methodology of thermo-mechamcal tests, for the characterization of the stiffness
increment of a multilayer piezoelectric actuator under the effect of temperature
increment 832
L Elsoufi, W Charon, M Zoaeter, K Khahl, R Lachat
Session 7JM
Multiscale Stability Criterion for Multilattice Crystals 833
R S ElliottSession 7JM
Multi-scale Analysis of the Portevin-Le-Chatelier-Ef(ects in annealed and
solution-treated AI-4%Cu-alloys 834
J Fan
Session 7JM
Modelling Ferroic Functional Elements 835
S GemmingSession 7L
Advancing Multiscale Materials Modeling in the Nanotechnology Consortium 843
G Goldbeck-Wood
Session 7B
Measurement and Rationalisation of Domain Periodicities in Nanoscale ferroics
and Multiferroics 847
J M GreggSession 7S
Ab initio studies of the magnetic phase stability of iron 848
R Iglesias, S L Palacios
Session 7JM
XXXIV
Ferroelectrics. Experiments, Micromechanics, and Constitutive Modeling 851
M Kamlah, D Zhou, B Laskewitz
Session 7K
Triple defect and constitutional vacancies in b2 binaries direct bragg - Williams
thermodynamics 854
R Kozubski, A Biborski
Session 7JM
Study of magnetism and the ideal tensile strength in Ni3AI and Fe3AI 858
D Legut, M Sob
Session 7JM
Evolution of colloidal crystal microstructure during drying 860
Q Li, U Jonas
Session 7JM
Modeling Surfaces, Interfaces and Compositional Order in Ferroelectric Materials 861
B MeyerSession 7P
Tnbology in polytetrafluoroethylene from molecular dynamics simulation 862
S Phillpot, I Jang, P Barry, W Sawyer, S Sinnott
Session 7C
Simulation of thermoelastic and electrical properties of sintered ceramics 867
r Raether
Session 7T
Correlated oxide heterostructures and nanostructures 868
M Alexe, R. Ramesh
Session 7 B
Micro-Modeling of solid-oxide-fuel-cell electrodes 870
B Riiger, D. Fouquet, A Weber, E. Ivers-Tiffee, V Heuvelme
Session 7C
Studies of some Multiferroic Materials 871
J F Scott, N D Mathur, W Eerenstein, G Catalan, M Daraktchev
Session 7B
Application of ab initio electronic structure calculations in construction of phasediagrams of complex systems 877
M Sob, J Houserova, J Vrestal, A KroupaSession 7P
Proton Generation and Transport in the Fuel Cell Environment. Atomistic ComputerSimulations 878
E SpohrSession 7C
Gram boundaries in silicon - a new look at an old problem 884
A Sutton, G Pruessner, S von Alfthan, K K Kaski, P D HaynesSession 7L
Analytical Effective Coefficient for Flow Equations in Porous Media by
homogenization theory 885
R. Sviercoski, B J Travis
Session 7K
XXXV
Quasicontmuum for Complex Crystals 889
E Tadmor, R. Elliott, M Dobson
Session 7L
Developments in precision product manufactui ing for laser-sintering 897
D. Tolksdorf, E. Westkamper
Session 7T
Ab initio DFT study on ferroelectricity in porovskite surface and multilayer 901
Y. Umeno, C. Elsaesser, B Meyer, P Gumbsch, T Shimada, T Kitamura
Session 7B
Metal-ceramic interfaces from first-principles 905
G Wahnstrom, M Christensen, S Johansson
Session 7P
Properties of ultra-dispersed lithium manganate 906
X. Xie, X Li, S. Yan, H. Wu, M. Xu, M. WangSession 7JM
Numerical Simulation of Hydrogen Isotopes Diffusion and Permeation in Stainless Steel 910
H Zhiyong, C Changan, L. ChongxianSession 7JM
XXXVI
Symposium 8
Dissipative Particle Dynamics Simulation for Formation Process of Threadlike
Micelles under Shear Flow 913
N Arai, K Yasuoka, Y Masubuchi
Session 8JM
Particle based modeling of ultrasonic plastification with a yield-stress fluid 917
C Bretthauer D Kauzlan,C Muller, J Korvmk
Session 8P
Computer Simulations of the Dynamics of Polymer Solutions 921
B DuenwegSession 8P
Atomistic, Mesoscale and Finite Element techniques for polymer materials simulations 928
G Goldbeck-Wood, J Wescott, R Akkermans, A Maiti
Session 80
Hierarchical Material Simulation and Coarse Graining 932
S HyodoSession 8N
Multiscale Equilibration of Poly (ethylene terephthalate) Melt 935
K Kamio, D N Theodorou, K Moorthi
Session 80
Effects of hydrodynamic coherence on DNA translocation a Lattice
Boltzmann-Molecular Dynamics multiscale approach 939
E Kaxiras
Session 8P
Statistics in entangled polymers from primitive chain network simulations 940
Y Masubuchi, G lanniruberto, F Greco, G Marrucci
Session 8P
Challenges in Polymer Simulation 943
F Mueller-Plathe
Session 80
Modeling the polymer-precursor synthesis of the amorphous ceramic a-5i3B3N7 via
a separation of time scale stepping stone approach 944
C Schoen, A Hannemann, M Jansen
Session 80
Hierarchical Modelling of Polymer Physical Properties 947
D N Theodorou
Session 8N
Mesoscopic Simulation of Micellar Structures in Amphiphihc Block Copolymer Solutions
by the Density Functional Model 950
T UneyamaSession 80
Modeling and simulation of dot formation kinetics in the drying process of polymer solution
drop 953
T Yamaue, Y Jung, M Doi
Session 8P
XXXVII
Symposium 9
Buckle-driven Delaminalion in Thin Polymer Films 959
Y V S D R K Annabattula
Session 9S
Numerical simulation of the nanoindcntation experiment influence
of the experimental uncertainties 963
P Berke
Session 9S
Strength of LPCVD Silicon Nitride Thin Films 966
J GasparSession 9S
Modeling and Simulation of Wear in Micro Gears 970
N Huber
Session 9T
New Experimental Techniques of Nanofabncation and Nanornechanics based on MFMS 974
Y Isono
Session 9P
Experimental Study of Residual Stresses in
Nano-Porous Silicon 978
Y Kang, Z Lei, M Hu, J Wenchen
Session 9T
Image-based Multi-scale Simulation of Porous PZT by Homogenization Theory 981
N Takano
Session 9P
Materials-based modelling of non-linear mechanical MEMS polymers 984
J Wilde
Session 9P
XXXVIII
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