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