Plenary Lectures

Irradiation resistant materials for extreme environmentsR.S. Averback . 3Plenary Session 5

Modeling Failure, Fatigue and FragmentationH. Herrmann...... ...................................... 4Plenary Session 6

Molecular Organization, Dynamics and Dissipation inNanojunctions, Nanofluids and MembranesU. Landman , 5Plenary Session 7

Energy barriers and hysteresis in martensitic phasetransformationsS. Müller. 6Plenary Session 3

Multiscale Analysis as an Approximation SchemeM.Ortiz 7Plenary Session 8

Theory of dynamical response of live cells to mechanical stressesS. Safran 8Plenary Session 4

The Role of van der Waals Interactions in Physics, Chemistry, andBiology; Insights from DFT and BeyondM. Scheffler.. 9Plenary Session 1

Computations and Experiments in Four DimensionsP. W.Voorhees 10Plenary Session 2

IX

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Symposium

Mathematical MethodsA 3D multiscale modelling of cortical bone structure, using theinverse identification method: Microfibril scale studyA. Barkaoui • • •• 13Session math P

Multiscale modeling of MgO single crystal plasticity/. Amodeo • ...17Session math L

Hot Quasicontinuum study of nanovoids evolution under tensionP.Ariza 18Session math A

Stability of discrete dislocations in grapheneP.Ariza _ 22Session math H

Sampling point selection for energy estimation in thequasicontinuum methodLBeex 23Session math B

Constitutive Equations and Multiscale Analysis of GrapheneT.Befytschko „ 27Session math L

A Parametric Simulation Method for Discrete Dislocation DynamicsM.Benes _ 28Session math H

Coherent hydrides in zirconium: role of long-range interactionsR.Besson „ 32Session math F

Comparison of application of a multiphase multiscale approach anda continuum formulation to solidification problemsO. Budenkova 36Session math D

The microscopic origin of the dielectric permittivity of materialsE. Canees 40Session math G

Dislocation core modeling of <110> dislocation in SrTiO3 usingPeierls-Nabarro-Galerkin methodP. Carrez 41Session math P

X

Calculation of proper vacancy migration energy barriers withartificial neural networks for the modelling of vacancy clusters'migration.N. Castin 42Session math H

Analysis of size effect induced by pile-up dislocations usingDislocation Dynamics, Strain Gradient Plasticity and FieldDislocation MechanicsH.Chang 43Session math M

Real-Space Methods for Multiscale Modeling of FerroelectricsKDayal 44

Numerical Quadrature in the Quasicontinuum Method withApplication to Nanoindentation SimulationB.Eidel. 45Session math A

Modeling Martensitic Phase Transformations via the Self-Consistent Lattice Dynamics ApproachR.S.Elliott „ 46Session math P

Smooth capping of short-range repulsive forces in hybridatomistic/coarse-grain molecular dynamics simulationB.Ensing 47Session math B

A multiscale coupling approach based on local averagingtechniquesKFackeldey 54Session math F

Identification of fundamental materials-design limits in ultralightweight Mg-Li alloys via quantum-mechanical calculationsAi. Friak •• ............. 55Session math D

Asymptotics-based multiconfiguration methods and the electronicstructure of transition metal atoms

G Frievprkp . ... 56Session math E

Generalized Mass Dynamics: An accelerated Molecular DynamicsMethod based on Deterministic EquationsA. Ghasemi 57Session math L

XI

Rate-Dependent Model of Mobility of Interfacial Microstructures inShape Memory AlloysO. Glatz 58Session math P

Micromechanical modeling of shape memory alloys - energies andevolutionKHackl 62Session math F

A QM/MM Coupling Method Based on a Particle-WiseDecomposition Approach/. Hamaekers 72Session math D

Moving dislocations in finite plasticity: a topological approachT. Hochrainer 73Session math C

A Multi-Scale Approach to Simulate the Forming Limit Diagrams ofAluminum AlloysKInal 74Session math L

Novel Mechanism for Reversible Spin Transition in Prussian BlueAnalogM.Kabir 78Session math P

Simulation of Twinning Deformation in Shape Memory AlloysO. Kastner 79Session math P

Thermodynamic Modeling of Phase Transformations of Metals overWide Range of Pressures and TemperaturesK. Khishchenko 80Session math P

Hybrid atomistic/coarse-grained-particle simulation of dynamiccrack growth in a brittle materialR. Kobayashi 81Session math G

Simulating distorted nanomaterials: the curvature moduli ofgrapheneP.Koskinen 85Session math H

XII

Modelling of deformation behaviour of copper in Cone-ConeMethod, High Pressure Torsion and Tube TwistingV.Lemiale 86

Simulations of Crack Propagation using Atomistic and ContinuumCoupling MethodX. Li 87Session math G

Application of percolation theory to microtomography ofstructured media: percolation threshold, critical exponents andupscalingJ.Liu 88Session math E

From electronic structure to elasticityj.Lu 92Session math D

Phase field modelling of twin boundary motion in magnetic shapememory alloysCMennerich 93Session math F

Multi-scale modelling of shell failure for periodic quasi-brittlematerialsB. Mercatoris 97Session math G

A mathematical model for the evolution of microstructures inelastoplasticityA.Mieike 101Session math C

Understanding Coupled Multiscale Methods: QuasicontinuumMethod as an ExampleP.Ming 102Session math A

Advancement of the coarse-grained particle method for finitetemperature solidsT. Nakamura 106Session math A

Hybrid quantum-classical simulation on the Li-graphiteintercalation compoundN nhhn .. .......... ... . 110Session math E

XIII

Atomistic/Continuum Hybrid Models: Ghost Forces and ConsistencyC. Ortner 114Session math B

A novel multiscale method for atomic-continuum coupling withcontinuity of both field function and corresponding lst-orderdifferentialP. Venkataraman 15Session math E

Model of Topological Changes in Discrete Dislocation DynamicsP. Paus 119Session math H

Non-stationary moving dislocations: from core equations to anequation of motionY. Pellegrini 123Session math C

Theory and Molecular Dynamics Modeling of Spall Fracture inLiquidsV.Pisarev 124Session math M

Reweighting the path ensemble in transition path samplingJ.Rogal 125Session math B

Multiscale Methods with Application to Wave Propagation inHeterogeneous Materials0. Runborg 126Session math L

The Hall-Petch effect in nanocrystalline materials - a phase-field-crystal approachA. Voigt 127Session math C

XIV

Symposium

MicromechanicsTwin toughening in ferroelectric materials: Effect of microstructureon fracture processA.Abdollahi 131Session mec H

Interplay between fast crack propagation and surfacereconstructions in Silicon brittle fractureT. Albaret 135Session mec D

A damage-coupled material law for semicrystalline polyethyleneJ. Alvarado-Contreras 136Session mec Gl

Dilute Discrete Dislocation Dynamics in BCC CrystalsP.Ariza 137Session mec P

Dislocation densities and size dependent deformation ofpolycrystalsS. Bargmann....... 141Session mec F2

Role of discrete intra-granular slip bands on the plastic behavior ofpoly-crystalsS.Berbenni 145Session mec E

Directional Deformation Memory in Metallic Glasses: Insights fromAtomistic Simulations for Mesoscale ModelingE.Bitzek 146Session mec C2

Plastic deformation mechanisms in nanocrystalline FCC metals: AMolecular Dynamics StudyC. Brandi 147Session mec A

Towards combining Molecular Dynamics and Dislocation Dynamicsto study Fatigue Crack Propagation£ Brincktnann •••-• 148Session mec Fl

Investigation of the onset of plasticity in silicon nanostructures bymolecular dynamics simulationsS. Brochará 149Session mec A

XV

On the ) and M integrals during the crack crazing patternsinteractions.M. Chabaat 150Session mecP

Influence of the Vacancy on Dislocation Mobility in BCC MetalsZ. Chen 151Session mec P

Multi-scale modelling of localization and damage: a computationalhomogenization approachE. Coenen 152Session mec E

Algorithms for Discrete Dislocation Modeling of Fracture

Session mee D

A New Interpretation of the Haasen Plot for Solute-StrengthenedAlloysW.Curtin 164Session mec P

Solute strengthening in Aluminum alloysW.Curtin „ 165Session mecmod L

Multiscale Modeling of Hydrogen EmbrittlementW.Curtin _ 166Session mec Fl

Multisite model prediction of twinning induced anisotropy in feemetalsS.Dancette 167Session mecmod L

Multisite modeling of strain heterogeneity in multiphasepolycrystals - Evaluation based on CPFEM and experimentL. Delannay „ 168Session mec K

Effect of the stacking-fault energy on dislocation junctions in FCCmetalsL. Dupuy „ „... .......... 169Session mec B

Mesoscale modeling of failure in partially sintered metals andhomogenization to macroscaleN.Durr. 170Session mec E

XVI

Interaction Between Grain Boundaries and Dislocations: Towards aCohesive Law for Discrete Dislocation Dynamics5. Echeverri Restrepo _ 174Session mec B

Non-Uniqueness in Energy Minimization of Atomistic andMultiscale Problems: A Branch-Following and BifurcationInvestigationR.S. Elliott „ 175Session mec B

Influence of interatomic potential on the atomistic fracture in ironC.H. Erstand 176Session mec P

Cohesive zone model for intergranular slow crack growth inceramics: influence of the process and the microstructureR. Estevez 178Session mec I

Influence of texture evolution on the plastic deformation ofcommercial sheet steels under bi-axial loading conditionsG. Falkinger. „ 179Session mec P

Assessment of Interfaces in Electronic Packages using aCombination of Molecular Dynamics and Fracture MechanicsT.Fellner 180Session mec I

Construction of Cauchy and polar equivalent continua from discretehomogenization techniques. Application to foams and biologicalmembranes/. Ganghoffer. „ 184Session mec P

Molecular Dynamics Simulations of the Deformation ofNanotwinned CopperN. Ghoniem...... . . ....... ....................................................................................._................................. 185Session mee B

A 3D Atomistic-Continuum Foliation Model For Multiwalled CarbonNanotubesS. Ghosh 189Session mec P

Coarse implicit time integration of a cellular scale particle modelfor plant tissue deformationP. Ghysels*. .„„»...............-«-...„...„.....---.»»--.-..--.—„...........—.........».-_«.„—»....—_..-»«....„_.........„.... 190

Session biomec G2

XVII

Multiscale approach of interaction between hydrogen and plasticityin AA 5083. Experimental and numerical investigationsA. Gourgues-Lorenzon 191Session mec Fl

A continuum approach applied to a strongly confined Lennard-Jones fluid.R. Hartkamp „ 195Session mec P

Atomic-scale simulations of extended defects in strontium titanateP.Hirel 199Session mec C2

Computational Multiscale Mechanics of Inelastic CohesiveInterfaces with Size EffectsB. Hirschberger 200Session mec I

Dislocation fluxes and line length changes in averaged descriptionsof dislocationsT. Hochrainer 201Session mec F2

Multiscale Modeling of Nanocrystalline PillarsD. Hurtado 202

Structure-Property Relations Based on Non-Equilibrium StatisticalMechanicsM. Hütter 203Session mec Gl

Inverse Analysis Applied to the Investigation of CompositeMaterialsS. ¡He 212

Session mee K

Effect of phosphorus impurities on grain boundary-relatedplasticity of nanocrystalline bcc-Fe using molecular dynamicssimulationJ.Jeon 213Session mecmod M

Deformation Behaviors of Nanocrystalline BCC-Fe DuringCompressive Loading Using Molecular Dynamics SimulationJ.Jeon „ „ 214Session mec P

XVIII

Atomistic modeling of strength and stability in nano-twinnedstructures in fee metalsY.Kulkarni 215Session mec H

Deformation of gold nanowires: elongation mechanisms, electronicstructure, and quantum conductanceL. Levine 216Session mec C2

Solutions to the periodic Eshelby inclusion problem in twodimensionsL.Liu 217Session mec P

Discrete dislocation study of the effect of grain boundaries on theplastic deformation of bicrystalsX.Liu 218Session mec Cl

Micromechanics of polypropylene non-woven felts: experimentalcharacterization and numerical modelling/. LLorca Martinez 220Session mec Gl

Rejuvenation and Confinement Effects in Polymer Glassy DynamicsA.Lyulin 222Session biomec G2

Combining ab initio calculations and classical concepts in solidsolution strengtheningD.Ma 226Session mecmod L

A Micromechanical Numerical Analysis for Triaxial Compression ofGranular MaterialsV. Magnánimo 227Session mee P

"Driving forces" for moving strip boundaries with transformationstrainsX Mnrkpnicnff 229Session mec H

Microstructurally motivated grain boundary model for straingradient crystal plasticityG.McShane 233Session mee F2

XIX

Multiscale simulation of the curing of particle-filled polymersJ. Mergheim 234Session mec Gl

Multiscale Modelling of Nano Tensile Tests for different Cu-Precipitation States in FeD.Molnar 235Session mecmod M

Quantum-accurate multiscale modelling of stress corrosion: theorigin of hydrogen-induced nm-smooth cleavage of silicon crystalsG.Moras 240Session mee D

Plastic Deformation of Gold Microparticles on a Sapphire SubstrateD. Mordehai 241Session mec P

Influence of Initial Dislocation Structure and Boundary Conditionson Micro Tensile Tests Studied by 3-D Discrete DislocationDynamicsCMotz 242Session mec Cl

Imperfection and size dependent fracture of thin metallic filmsT.Pardoen 243Session mec E

Micro and meso analysis of two-dimensional dislocation pile-upR. Peerlings 244Session mee F2

Atomistic simulations of cross-slip nucleation at screw dislocationintersections in FCC Ni and CuS.Rao 245Session mee B

Coupled Micro-Macro-Scale Finite-Element-Simulation OfMechanically Induced Residual StressesB. Regener. 246Session mec K

Multiscale Model of Deformation Twinning in TantalumD. Richards , 247Session mecmod L

First-principles study of superhard SiNx /TiN nanocompositesP. Rodziewicz 248Session mec P

XX

Stability and mobility of hydrogen in the vicinity of point andextended defects in bcc-Fe/. Rogal 249Session mec Fl

A 3D multiscale framework for computing the deformation andadhesion of gecko setaeR.A. Sauer 250Session biomec G2

Parameter Identification over Multiple Length ScalesU.Schmidt 251Session mec P

A finite element implementation of a polycrystalline materialbased on the viscoplastic self-consistent modelj . Segurado Escudero 255Session mec K

Void growth in polycrystals using 2D dislocation dynamics/ . Seaurado Escudero 256Session mec Cl

Dislocation microstructure evolution in cyclically twisted microsamples simulated with discrete dislocation dynamics techniquesJ.Senger 257Session mec Cl

Multiscale Modeling of Polycrystal Deformation with GrainBoundary SlidingA.Shaban 258Session mec I

Flexoelectricity in NanostructuresP.Sharma 259Session mee C2

Discrete dislocation dynamics modeling of screw dislocations in bccmetals: linking local atomistic information to the mesoscaleICSrivastava 260Session mec P

Dislocation Dynamics Model for the Loss of Interface CoherencyD. Srolovitz 261Session mec I

Effect of atomistic surface steps on the brittle to ductile transitionof siliconC Tymiz/ow..........................................."""................"..".«""""""."*""""."1""...»"*""»**"."."".'"*"""**""".""*""*""1"" 262

Session mec D

XXI

Discrete and continuum micromechanical models oftransformation-induced plasticity in multiphase steels5. Turteltaub 266Session mec H

Quasicontinuum simulation of mixed mode fracture in bcc-Fe/. Vatne 267Session mec P

Strength of single crystal superalloys: from dislocation dynamicssimulations to continuum micromechanicsA. Vattré 271Session mee F2

Micromechanics Based Failure Predictions of Fibre ReinforcedCompositesT. Vaughan 272Session mec K

Dislocation loops in nanocrystalline metalsM.A. Velasco Sanchez 276Session mec P

Dislocation Dynamics and Plasticity in Micro-Pillars and Thin FilmsC Wei 277Session mec A

A Numerical and Experimental Analysis of the Competitionbetween Transgranular and Intergranular Fracture in RolledTungsten5. Weygand 278Session mec Fl

Self-multiplication of Dislocation under High Strain RateDeformationD.Xu 279Session mec P

A Calculation Approach Considering the Shape and ArrangementEffects of the Spherical Inhomogenity on the Elastic Constants5. Yilmaz 280Session mec P

Modeling the transition from toughening to embrittlement by grainboundaries in tungstenX.Zeng 282Session mec P

Chemomechanics of Nanoparticle Uptake by Living CellsS.Zhang 283

XXII

Twist grain boundary migration by molecular-dynamics simulationJ.Zhou 284Session mec P

Nanomechanics of Plasticity in Ultra-Strength MaterialsT.Zhu 285Session mec C2

Continuum model for the long-range elastic interaction on steppedepitaxial surfaces in 2+1 dimensionsX.Zhu 286Session mec P

Multi-scale simulations of solidifying foams.G.Zikos 287Session mecmod L

2D and 3D Stress Fields Analysis Based on Direct Mapping of theDual-Scale Porous Network of Plasma-Sprayed TungstenA. Zivelonghi 288Session mec P

The mechanism of plastic deformation localization in metalsL.Zuev. 289Session mec P

XXIII

Symposium

Statistical ApproachesComplexity in materials deformationM.Alava „ 295Session stat G

Damage and dissipation mechanisms in the dynamic fracture ofbrittle amorphous materials: Velocity driven transition fromnominally brittle to quasi-brittleD. Bonamy... 296Session stat K

Stress Corrosion Fracture of Silicate Glasses: How Far Can WaterPenetrate?E. Bouchaud 297Session stat K

Morphological aspects and deterministic reconstruction ofdynamical fracture surfaces in brittle materialsD. Dalmas 298Session stat K

Statistics of Internal Stress of Dynamical Dislocation EnsemblesJ.Deng 299Session stat L

Intermittent Flow in Microcrystal PlasticityD.Dimiduk 300Session stat H

On the role of short-range vs. long-range spatial correlations indislocation patterningC. Fressenaeas ... 301Session stat I

Accurate description of elastic properties of random alloys withminimum supercell sizesM.Friak 302Session stat P

Statistical properties of the plastic response of submicron sizespecimen/. Groma 303Session stat I

Toward a continuum theory of dislocations

Session stat P

XXIV

Slip avalanches in a fiber bundle modelF. Kun 306Session stat G

Dynamical correlation near dislocation jammingL. Laurson 307Session stat I

Statistical Distributions of Stresses within Plastically DeformedCopper: Models, Simulations and Microbeam X-ray MeasurementsL.Levine 308Session stat L

A vortex crystal that flows like a liquid: Grain-boundary scars inflat geometryM.C. Miguel 309Session stat G

Statistical Modeling of Elastic Strain, Lattice Rotation andDislocation Density Tensor in FCC CrystalsM. Mohamed 310Session stat L

Yield and scale-invariance in plastic flow of sub-microscalecrystalline materialsP.Moretti 314Session stat H

Fracture of disordered fuse networks with quenched plasticityP.Nukala 315Session stat K

Latest advances in the development of the Adaptive ResolutionSchemeS.Poblete 316Session stat P

From an atomistic to a path integral representation of molecules inadaptive simulationA. Poma 317Session stat M

A three-dimensional Continuum Theory of Dislocations - Modellingand Application to a CompositeS. Sandfeld 318Session stat L

XXV

Micro-structure Evolution under torsional loading in SingleCrystals: a Comparative Study of Discrete and ContinuousDislocation SimulationsS. Sandfeld 320Session stat P

Ordering Icosahedral Network System in Relaxation Process ofAmorphous MetalsY.Shibutani 321Session stat M

Effective Coefficients of Quasi-Stationary Maxwell's Equations withMultiscale Isotropie Random ConductivityO.Soboleva 328Session stat M

Coupled continuum theory of dislocations and solute atomsF.Székely 332Session stat L

A scaling theory for size effects and strain bursts in microplasticityS.Zapperi 333Session stat H

XXVI

Symposium

Microstructure ModellingComputing the phase diagram of the FeCr binary alloy by path-sampling simulation

Session mod 12

Computational Modeling of the Sintering Process in ThermalBarrier Coating Systems

Session mod Ll

Atomic Mechanisms of Structural and SuperstructuralTransformations in CuAul AlloyA. Potekaev „ 342Session mod P

The Effects of Thermoactivated Atomic Reconstruction Near PlanarDefects in the Ordered Superstructures L12 and LIOA. Potekaev ..346Session mod P

The Peculiarities of Structural Reconstruction of Nanofibcrs of L12Superstructure Alloys Containing Long-Periodic APB In the Processof High-Velocity Tension DeformationA. Pofefcoev..___..._.. „.„_„..„_...._...„_„__._.„„„...._....„.„ _™„....„.......„..™..m_____~_™_....~......... 347

Session mod P

Influence of oxygen on the fracture of tungstenJ. Almanstötter 351Session mod P

Efficiency study of metal foams for heat storage and heat exchangeA. August 355Session modP

Dynamics of Diffusion-controlled Dislocation Loop Coarsening inFCC CrystalsB. Bako 359Session mod C

Multiscale analysis of deformation and fracture in coated materialunder dynamic loading. Numerical simulationR. Balokhonov 360Session mod P

xxvn

Abnormal grain growth in electrical steels: a thorough simulationstudyL. Barrales-Mora 364Session mod A2

Numerical Determination of Effective Material Properties of Porousmediai Becker • • 365Session mod L2

Strengthening and formation nano-composites in diamond-likeamorphous carbonA.Belov. 369Session mod Bl

Level Set framework for the numerical modelling ofmicrostructural evolutions in metalsM.Bernacki 370

Evaluation of Texture Models for Deformation andRecrystallization Applied to AA6016CBollmann 372Session mod D

The interaction of screw and edge dislocations with Cr precipitatesin FeCr alloy: An atomistic studyG. Bonny 376Session mod Bl

Stress Intensity Factors for Cracks in Pore Chañéis StructuresA. Borovik 377Session mod P

Comparison of two Recrystallization Models within a TPM-Framework for Sheet ProductionT. Brüggemann 378Session mod P

Coupled Crystal Plasticity-Phase Field Formulation to Describe theMicrostructural Evolution in Polycrystalline Aggregates DuringThermal RecrystalisationE.Busso 379Session mod B2

Dislocation Junction formation and strength in hep metalsL. Capolungo 380Session mod F

Multiscale modelling of magnetisation structures and dynamicsR. Chantrell 381

XXVIII

Formation and evolution of dislocation wall structures: Grainboundaries, cell walls, and self-similarityW.Choi 382Session mod 12

Morphologies during Nucleation in Al-Si binary alloys and Growthin Ternary Eutectic SystemsA. Choudhury 383Session mod P

Investigation and modeling of the material behavior due toevolving dislocation microstructures in fee and bee metalsT. Clausmeyer 384Session mod 12

Atomistic kinetic Monte Carlo simulation of Iron Chromium phasedecomposition parameterised on ab initio calculationsD. Costa 388Session mod Ll

Temporal Coarse Graining in Dislocation DynamicsI.Dena 389

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Session mod C

Porous Media Microstructure Reconstruction Using Pixel-basedand Object-based Simulated Annealing - Comparison with OtherReconstruction MethodsA. Diogenes 393Session mod P

Optimizing of mechanical properties of nanometalsR. Dobosz....... ... ................. .... .. .. ... 396Session mod Kl

Decohesion and buckling of thin films on substrates: a moleculardynamics approachI Dnrinrk 397

Session mod Bl

Atomistic study of grain size effect on elastic moduli innanocrystalline tungsten/ Durinck 398Session modAl

Calculation of the Peierls stress from atomistic simulations for bectungsten: screw vs. edge dislocationsB Eberhard 399Session mod Al

XXIX

Validation of phenomenological and dislocation-based constitutivelaws for crystal plasticity of hexagonal TiP. Eisenlohr 403Session mod K2

Response of a E l l Asymmetric Tilt Grain Boundary in Copper to anApplied Shear Stress at Finite TemperaturesS.Fensin 404Session mod H

Multiscale modeling of texture and plastic anisotropy in a cupdrawing processI Gawad 405Session modK2

Strain gradient crystal plasticity for miniaturization andmicrostructures with interfacesM. Geers 406Session mod K2

Modelling the effect of the stress field of dislocations on carbondiffusion in BCC ironR. Gomes de Aauiar Veiaa 407

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Session mod 12

Numerical Analysis of the Indentation Size Effect Using a StrainGradient Crystal Plasticity ModelD. González 408Session mecmod M

Simulation of diffusion processes in yttria tetragonal zirconiapolycrystalsR.L. González-Romero 412Session mod P

Growth and melting kinetics in NiZr alloy: linking phase-fieldmodeling to molecular dynamics simulationsM. Guerdane 413Session mod M

Predicting the Flow Stress Variation of 304 Stainless Steel duringHot Deformation Considering Grain Size EffectM.H.Parsa 417Session mod P

Atomistic calculations of the elastic properties of Cu/Cu-oxideplanar interfacesA.Hallil 421Session mod H

XXX

Analytic Bond-Order Potentials for Modelling Topologically Close-Packed Phases in Transition MetalsT. Hammerschmidt 425Session mod 11

Dislocation Density Vector Representation of Dislocation DynamicsSimulationsC. Hartley 426Session mod P

Cr segregation at tilt grain boundaries in Fe-Cr alloys modeled atatomic scale levelX.He 430Session mod P

Effects of Tilt Grain Boundary Property on Grain Growth usingMulti-Phase-Field ModelT.Hirouchi 431Session mod B2

Modeling of Micromechanical Deformation Systems of Magnesiumbased on Incremental Energy MinimizationM. Homayonifar 435Session mod 12

Modeling mechanical behavior of geomaterials by the extendedfinite-element methodD.Hoxha 437Session mod C

The solubility of carbon in bcc iron under volumetric strain:comparison of DFT and semi-empirical methodsE.Hristova 438Session mod Kl

Modeling the evolution of subgrain structure during recovery andcreep by discrete dislocation dynamicsP.D. Ispánovity - 439Session mod P

Efficient calculation of long range magnetic interaction fields in aphase-field model for MSM alloysM.Jainta 441Session mod G

Numerical study of convection-induced peritectic macro-segregation effect at the directional counter-gravity solidificationof Ti-46AI-8Nb intermetallic alloyA. Kartavykh 442Session mod P

XXXI

Microstructure formation and hysteresis in shape memory alloysO. Kastner 446Session mod P

Application of crystal plasticity to modeling the deformationbehavior of sheet metal mesocrystalsB.Klusemann 447Session mod F

Signed dislocation densities and their spatial gradients as basis fora non-local crystal plasticity modelC. Kords 451Session mod P

A Multi-scale Model of Martensite Transformation Plasticity inMetastable Austenitic SteelsV. Kouznetsova 452Session mod F

Modelling of cold rolling texture formation in ferritic-austeniticsteel using self-consistent viscoplastic model and finite elementmethodM. Kowalski 453Session mod P

Microstructure Modeling on the Basis of the Phase-Field MethodT.Koyama 457Session mod E

Modelling the microstructure evolution of a ferritic hot work toolsteel during short-term creepF.Krumphals 458Session mod P

Dynamics and Kinetics of Dislocations in Metals under DynamicLoadingA.Kuksin _ „ 462Session mod P

Molecular Dynamics Simulation: A Powerful Tool for EngineeringCondensed MatterT.Köddermann 463Session mod P

Calculation of Solid-Liquid Interfacial Free Energies from AtomisticComputer SimulationB. Laird 464Session mod H

XXXII

Plumber's Wonderland Found on GrapheneJ. Li 468Session mod M

A molecular dynamics simulation of the strength of cementite Fe3Cand aFe/Fe3C pearlitic lamellaeA. Luque 469Session modAl

Grain-Boundary Shear-Coupled Migration Affected ByIntergranular NanocracksA. Luque 473Session mod H

Simulation of the Deformation and Failure Behavior of BronzeParticle Filled PTFE CompoundsZ. Major 477Session mod P

Laue diffraction spots obtained from 3D dislocation dynamicsimulationsJ. Martinez Garcia _ 481Session mod C

Reconstruction of dislocations in interface layer Cu-A12O3M.Maidziarz 482Session mod H

Grain boundary energies for cubic-ZrO2 bicrystals/./. Meléndez » 486Session mod P

Atomic-discrete simulation of crystal state of alloys of a complexchemical compositionM. A. Baranov ~ 487Session mod L2

Comparative study of fatigue crack behavior in experimental andcomputational methodsS. Miyazaki. 491Session mecmod M

Modelling the kinetics of annealing - a case of freestyle racingV.Mohles 495Session modA2

Modelling of the Microstructure of Sintered Ceramics for FiniteElement Simulations of their Electrical PropertiesT Müller 496Session mod D

XXXIII

Simulation of Yielding Behavior in Polycrystalline Materials by theX-FEMY.Nakasone 497Session mod P

Computationally driven design of innovative cement-basedmaterials - a multiscale approach on calcium leachingC. Neuen 498Session mod L2

The Excitation of Oscillation Modes Localized on an InterstitialAtom in 2-D CrystalN. N. Medvedev» 499Session mod P

Atomic-Scale Study of Nanoindentation in Iron and CopperY. Osetskiy 503Session mod Al

Continuum theory of dislocations: finite element simulations ofmicrostructure evolution during micro indentationG.Po 504Session mod F

Atomically-Constrained Network Dislocation DynamicsG.Po 505Session mod C

Status of atomic-level simulations of solid phase epitaxialrecrystallization of amorphous SiM.Posselt 509Session mod M

Multiphysics multiscale effects in two laterally coupled AIN/GaNquantum dots with wetting layerS.Prabhakar 510Session modE

Modeling of TÍ-6A1-4CV Alloy by Artificial Neural NetworksN.S.Reddy 512Session mod P

Multiscale Modeling of Microstructure and MicrostructuralEvolutionA.Rollett 514Session mod LI

Multiscale Simulation of Deformation Processes in Welded SteelSpecimensV. Romanova 523

XXXIV

Multi phase cellular automaton simulation of the heat treatment ofdual phase steelF.Roters 527Session mod M

Hybrid Simulation between Microscopic and Macroscopic ParticleMethods: Application to Deformation and Fracture of Solid MaterialK. Saitoh 528Session mod Bl

Molecular Dynamic Simulation of Crack Tip Propagation in SingleCrystal FCC Metals Under Uniaxial TensionA.H. Salahshoor 529Session mod P

Atomistic Simulation of Solid-Solid Phase Transformations In FeNanowires Using Molecular DynamicsA.H. Salahshoor 530Session mod P

Transformation Induced Plasticity Modelling Based onMicromechanical ApproachesB.Schmaling 532Session mod K2

Atomistic simulation of xenon crystal growth via low-temperatureatom beam deposition (LT-ABD)J.CSchoen 536Session mod P

Modeling Microstructure and Texture Evolution duringRecrystallization considering Precipitation EffectsC. Schäfer. 540Session mod B2

Homogenized Elasticity of Martensitic MicrostructuresH.Seiner ~ 546Session mod P

Grain growth modelling: a direct comparison of vertex model withphase-field model resultsM.Selzer 550Session mod B2

Designing Lighter Ti Alloys using First-principles ComputationalApproachO cfc/fc 551

Session mod 11

XXXV

Comparison of Cellular Automata and Phase Field Methods forModeling of AnnealingB. Singh 552Session mod A2

Modeling and experimental investigation of microstructure,residual stresses and monotonie deformation behavior ofaluminum matrix compositesM.Smaga 556Session mod 12

Influence of plastic effects on the kinetics of phase transitionsR. Spatschek 557Session

Atomistic Simulation of Laser Ablation of GoldS.Starikov 558Session mod LI

Influence of mechanical stresses on grain growth mechanisms innanocrystalline materialsI. Steinbach 562Session mod B2

Comparing grain growth experiments and simulations of SrTiO3specimen in three dimensionsM.Syha „ 563Session mod A2

Three dimensional Reconstruction of PEFC Catalyst LayersS. Thiele „ 564Session mod P

Relaxed grain cluster (RGC) scheme polycrystallinehomogenizationD. Tjahjanto 568Session mod P

Ab initio modeling to improve oxygen tolerance of Ti alloysD. Trinkle „ 569Session mod II

First-principles calculation of dislocation/solute interactions andmodeling of strength in MgD. Trinkle 570Session mod Kl

Fe-Cr alloys by first-principle calculations and synchrotron x-raymeasurements.AUldry 571

XXXVI

Kinetics of Al-Au Wirebonds: Phenomenological Model and First-Principles InvestigationCM. Ulrich 572

Session mod M

Atomistic Models for Variable Oxidation StatesS. Valone 573Session mod II

Multiscale Description of the Domain Wall MotionE.Y. Vedmedenko 574Session mod G

Multipolar Approach for Large-Scale Simulations of MagneticArraysE.Y. Vedmedenko 575Session mod G

Phase-field modeling of the columnar-to-equiaxed transition inA1SÍ7 alloy solidificationA. Viardin 576Session mod E

3D atomistic modeling of quasi-brittle microcrack propagation inalpha-ironP. Vladimirov 577Session mod Al

Sub grain formation in plastically deformed microstructures in thecombined simulation of rolling and annealing for staticrecrystallization with the phase-field methodA. Vondrous 578Session mod P

Effect of impurities on structural, cohesive, and magneticproperties of grain boundaries in a-Fef Wnrhnwicr . ... 582Session mod Kl

Formation of Stacking-Fault Tetrahedra in Selected Metals and inTiAl by Annihilation of Edge DislocationsH. Wang 583Session mod Bl

Multiscale simulations of thermal stability of nanocrystalline ironT lAfpinrnnowski . 587W WW "*-'J • A / * « » » * * WW _>*Bft_- • • ? • • • • • • • • • • • • • • • • • • " • • « • • • • • • • » " - • mrrm — mr-— -m— *__*______*_——-*-- v — _ __ __ * _— i__ _ __ _ _____ _ __ _ w—H v_ - « - — - « - • • • « • • • • • _»- __r _

Session mod D

XXXVII

An integrated approach for cellular materials: Phase-fieldmodelling of foam evolution and processingF. Wendler 588Session mod E

Simulation of abnormal grain growth in two and three dimensionalgrain structuresD. Weygand 589Session mod D

Multiscale simulations of atomic ordering in nano-layered FePt/. Wróbel 590Session mod II

The Molecular dynamics simulation on the Evolution ofDeformation-Induced Nano-Crystallizaion in Metallic GlassesN.Xianggui 591Session mod P

Two-dimensional Real-valued Cellular Automata and Applicationsin Micro-structure ModellingX.Xu 592Session modP

Crystal plasticity modeling and experiments to improve themicromechanical understanding of single crystal y-TiAl and y-TiAlbased microstructuresCZambaldi 596Session mod F

Study of eclecronic structure and conductivity of liquid metallicsodium under high pressure and temperatureP.Zhilyaev 597Session mod P

XXXVIII

Symposium

Biological & Soft MaterialsA 3D multiscale modelling of cortical bone structure, using theinverse identification method: Microfibril scale studyA. Barkaoui 601Session bio P

The role of membrane viscosity in the dynamics of fluidmembranesM.Arroyo 602Session bio D

Atomistic simulations at the interface between titanium surfacesand the physiological environmentL. Colombi Ciacchi 603Session bio F

Deriving fully dynamic coarse-grained models from MolecularDynamicsP. Español 604Session bio A

Arthropod cuticle: a biological multi-functional composite used astemplate for nano-to-macro-scale hierarchical modelingM.Friak 605Session bio F

A New Approach to Modeling Biological Tissue at the Mesoscale:Shockwave-Induced Rupture in Cell StructuresG. Ganzenmüller 606Session bio E

Formation and structure of lipid microdomains: Roles ofthermodynamics, non-equilibrium processes, and hydrodynamicsM. Haataja 607Session bio D

Hemodynamics at the Mesoscale: a Coarse-Grained LatticeBoltzmann-Molecular Dynamics Approachj . Harting 609Session bio F

Towards molecularly derived constitutive equations for complexfluids via systematic coarse-graining procedurePm Hg 613

Session bio A

XXXIX

Adaptive Resolution Simulations: Towards Open Systems MolecularDynamics Simulations for Soft Matter/£ Kremer ..617Session bio A

Formation, structure and properties of amorphous carbon charfrom polymer materials in extreme atmospheric reentyenvironments/. Lawson - ..618Session bio P

Simulating DNA nanostructures with a coarse-grained modelA. Louis .619Session bio B

Self-Assembly of Charged Colloids and VirusesE.Luijten 620Session bio B

Prediction of Mechanical Response of Aligned Silver Nano-Composites Using Hybrid Molecular Dynamics-Finite ElementModelingB.Mortazavi 621Session bio P

Molecular-dynamics simulations of oxidation effects on propertiesof polystyrene surfacesA. Muntean 623Session bio F

Application of Polymeric Fluid Particle Simulation to EntangledPolymer MeltsT. Murashima „ 627Session bio C

Multiscale approach for bone remodeling simulation based onfinite element and neural network computationR.Hambli 631Session biomec G2

Force generation by cells during expansion and retractionU. Schwarz 635Session bio E

Percolation in Polymer-Solvent SystemsA.Sikorski 636Session bio P

Soft Biological Matter: Function through Structure.C. Storm „ 637

XL

Simulating membrane defects and lipid flip-flopP. Tieleman 647Session bio D

A combined Navier-Stokes-Cahn-Hilliard-Phase-Field-Crystalapproach to model bicontinuous interfacially jammed emulsionsA. Voigt „ 657Session bio F

Systematic solvent-free coarse-graining for quantitativephospholipid bilayer simulationsZ. Wang 658Session bio C

Multiscale Simulation for polymer melt flows in parallel platesS. Yasuda 659Session bio C

A two-dimensional particle-based fluid membrane model: towardthe highest level of coarse-grainingS.Zhang 663Session bio C

XU

Symposium

Radiation EffectsPERFORM 60 - Prediction of the Effects of Radiation FOr Reactorpressure vessel and in-vessel Materials using multi-scale modelling- 60 years foreseen plant lifetimeA. Al Mazouzi 667Session rad P

Thermodynamics of nanoclusters in bcc-Fe containing copper,nickel and vacanciesA.T. Al-Motasem 668Session rad E

In Situ TEM Study of Dynamic Behaviors of Nanoscale Defects:Similarities and Differences between Experiments and SimulationsK Arakawa 669Session rad D

Diffusion studies on the A13U ordered compound applying ArtificialIntelligence toolsN. Barrios 670Session rad P

Phase Stability of Metallic Nuclear Fuels: a Multi-scale Coupling ofPhase-field Modeling with CALPHAD and First-PrinciplesJ.Belak. 671Session rad I

Kinetic lattice Monte Carlo simulations of solute atom clusterformations based on ab initio calculationsK-Betsuyaku 672Session radP

Mobility of self-interstitial defects and small dislocation loops inFe-Cu-Ni alloys: model alloy for RPV steelsG. Bonny 673Session rad E

On the atomic-scale design of metal-metal heterointerfaces forradiation resistanceM.Demkowicz 674Session rad G

Modeling of helium bubble growth in neutron irradiated borondoped RAFM steelsCDethloff. 675Session rad L

XLII

The early evolution of damage in the Fe-Cr systemD.Diaz 679Session rad K

Effect of P and C in model dilute Fe alloys under irradiation byatomic kinetic Monte CarloC. Domain 680Session rad K

Coupled Microstructure and Microchemical Evolution in IrradiatedAlloysS.Dubey 681Session rad I

A stochastic algorithm for simulating real-time dynamics ofinteracting nano-defects in irradiated bcc metals5. Dudarev. 685Session rad F

Screw dislocations in bcc transition metals: The Peierls barrierproblem and interatomic potentialsM.Gilbert 695Session rad L

Theory and Numerical Simulation of Defect and MicrostructureDynamics in Irradiated OxidesT. Hochrainer 699Session rad P

Radiation effects in nanoparticlesT.Järvi 700Session rad G

Quantum Dynamics Study of Hydrogen Diffusion in Iron withLattice DefectsH. Kimizuka 701Session rad H

Effect of external deformation on stability and migration propertiesof point defects in bcc iron\ Kinuisis 7021 VI M • I \ J U L ^ _ " • _ * »•»»•»••••(•»•••••••••___________________p__"____"______"_""_____»__________*__•*_»»__•__•_•_•*__••_••__•__»__»•**••_•_••__•__•••••••»«••••_•_••••••*• »••••••g___ • ^r __j

Session rad E

Cluster Expansion Model for Migration Energies and Vacancy-Mediated Diffusion in Fe-Cr AlloysM. Lavrentiev. 703Session rad K

XLIH

The Origin of Critical Slowing Down in Ferromagnetic Iron near theCurie TemperatureP.W.Ma 707Session rad F

Stochastic analysis of thermally activated dislocation processessimulated by Molecular dynamicsG. Monnet 711Session rad M

Coordinated Climb of the Dislocation Network under IrradiationD. Mordehai 712Session rad M

Damage Rate Dependence of Void Nucleation in WK. Morishita 713Session rad H

Kinetic Monte Carlo simulation of irradiation damage accumulationwith the elastic interaction between SIA loops and dislocationsK Nakashima 714Session rad F

From point defect jumps to diffusion models of irradiated alloysM. Nästar 715Session rad K

Hydrogen trapping into a single vacancy in tungstenK. Ohsawa 716Session rad H

Ab initio study of point defect dynamics: defect clusters andthreshold displacement energies in bcc FeP. Olsson 717Session rad E

Atomic-scale Modelling of Dislocation-Obstacle Interactions inIrradiated MetalsY. Osetskiy 718Session rad M

Simulation Studies of Diffusion Behavior in Al/U interfacesM.I. Pascuet 719Session rad G

Phase Field Modeling of Void Swelling in Irradiated MetalsS.Rokkam 723Session rad L

XLIV

Stress Effects in Defect and Microstructure Evolution underIrradiationS.Rokkam 727Session rad P

Elastic Representation of Radiation-Induced Defects with ForceMultipolesD.Seif 728Session rad L

Stochastic effects on microstructure nucleation under cascade-damage irradiationA. Semenov 732Session rad H

Structure of Self-Interstitial Atom Clusters in Iron and Copper: AHybrid Ab-initio Contiuum DeterminationA. Takahashi 733Session rad E

Influence of lattice vibrations on the nucleation free energy ofcopper-vacancy clusters in bcc-FeM. Talati 737Session rad P

Atomistic simulations of solid solution hardening in Fe-Cr alloysD. Terentyev 738Session rad P

Interaction of Carbon with vacancy and interstitial clusters in a-Fe:an atomistic studyD. Terentyev _ 739Session rad D

Multiscale Modeling of Materials Response to IrradiationM. Tonks 740

Atomistic simulations of strain localization in irradiatedpolycrystalline metalsT. Tsuru...... ........................... ............. 741Session rad M

Radiation Damage Production and Evolution near GrainBoundaries in CuB.P. Uberuaga. ............. ........... ........................... .......... ........................................... ..„.„ .742Session rad G

Multiscale study of small self-interstitial clusters in berylliumP. Vladimirov ................. .................. . ... .............. ............... ...... .............. ....................... 743Session rad D

XLV

Formation of self-interstitial atom clusters in cubic silicon carbideduring irradiationY. Watanabe 747Session rad I

Magnetic Effect on Vacancy Diffusion in BCC IronT.H. Wen 751Session rad F

Multi-scale Modeling of Nuclear FuelD. Wolf. „ 755Session rad I

Grain boundary configurations and thermodynamic equilibriumstate of low Cr Fe-Cr alloys studied ab initio and by MetropolisMonte Carlo simulationsE.Zhurkin 756Session rad G

XLVI

Symposium

Multifunctional MaterialsLow-voltage, high-mobility transparent oxide transistors fabricatedby spray coatingG. Adamopoulos 763Session mult I

Martensitic transformation and thermoelasticity in copper basedshape memory alloysO.Adiguzel 764Session mult A

Ab-initio thermodynamic calculations of substitutional impuritiesat planar defects in AluminumJ. Albina 768Session mult K

Creep in ferroelectric ceramics: mechanisms and modelingA. Belov. 769Session mult B

Performances of a Multifunctional Hollow Sphere-based Foam forApplications at High TemperatureC. Davoine 770Session mult B

Finite size effects in oxide nanoparticles: On the origin of latticeexpansion and contractionM.Diehm - 771Session mult F

Multiscale Material Modelling for Li-Ion BatteriesT. Eckl « _ 772Session mult K

Multifunctional oxides - The influence of defects on the ferroicpropertiesS. Gemming 773Session mult I

First Principles Determination of Phase Transitions in MagneticShape Memory AlloysT.Hickel 774Session mult A

Interface investigations of TiN with SÍ3N4, Si and Ti overlayersusing AR-XPSD. laeaer 775Session mult E

XLVII

Electronic structure and transport properties of transition-metal/SrTiO3(100) heterojunctionsE.M.Kalivoda 777Session mult D

A Bond-Order Potential for Silicon CarbideP.Kamenski 781Session mult E

Anomalous Spin Transport in Magnetic Tunnel Junctions andGraphene NanopatchesN. Kioussis - - 782Session mult D

Modeling materials with optimized transport propertiesP. Kratzer 783Session mult K

Micromechanical modeling of ferroelectric bulk materials in thecontext of a multiscale simulation chainL.Kunz „ 793Session mult H

Ab-initio study of Cu and Fe doping in the lead-free ferroelectricperovskite potassium sodium niobateS.KörbeI 794Session mult C

Tight Binding Models from LCAOG.Madsen 795Session mult F

Comparison of the Deformation Behavior of Digital Materials usingFull-field Strain Analysis and Micromechanical ModelingZ. Major _ 796Session mult B

Development and application of tight-binding potentials for Ti-Cand Ti-N systemsE.R. Margine. _ 800Session mult E

First-principles study of ferroelectric lead zirconate titanate fordevelopment of a multi-scale simulation chainP. Marton „ „ 801Session mult H

Multiscale Modeling of Structure and Electronic Transport inMultifunctional MaterialsR.Maul „ 802

XLVIII

Tight-binding modelling of iron and steelE.McEniry 803Session mult F

From DFT to Tight-Binding by Utilizing an Optimized Minimal BasisB. Meyer 804Session mult E

Bond-order potentials for transition metals and their compoundsM.Mrovec 805Session mult F

Interaction of H with vacancies in iron and steels: The combinationof atomistic, thermodynamic and elastic effectsR. Nazarov 806Session mult A

Engineering Domain Switching Dynamics in Ferroelectrics viaElectric Field Control - Investigation using 3D Phase Field ModelingN.Ng 807Session mult B

Thermodynamics Modelling of Plasticity: Relating MacroscopicBehaviour to Atomistics via Crystal Defects ControlP. Rivera Diaz del Castillo ~ 808Session mult A

On the Multiscale Modeling of Electromechanically CoupledMaterials

Session mult C

Using Density Functional Theory to Design New Materials. FromNanoelectronics to the Origin of the UniverseN.Spaldin 818Session mult C

Towards ab initio Device DesignA f v o n Schilfooordc • •• •_.•..___.•••••••••___•__•_•__••_•_•• ___-.._•••••__•___-__••"•__•>•_•••__•__•__•_•___-•__•_••••••••__•_•-__•••_•••••_•__••__ 8 1 9

Session mult D

Micromechanical modeling of ferroelectric thin films within amultiscale simulation chainO. Vedmedenko... ........ ................. . ..«. ........ ................. .......... .................... 820Session mult H

Phase field modeling for ferroelectric materials in the context of amultiscale simulation chainB. Voelker ........... ............................. ......... ............ . .................................................................... 821Session mult H

XLIX

Switching mechanisms and scaling potential of bipolar redox-basedmemristive devicesR. Waser 822

Session mult I

Symposium

TribologyLow Friction Mechanisms of Solid Lubrication Film Formed by In-situ Tribo-coatingK.Adach.1 825Session tribo P

Super-low Friction of Carbon-based Coatings in Inert GasKAdachi 826Session tribo D

Influence of a sliding velocity dependent friction law on the coupledeffect of friction and surface roughness on shallow sphericalnanoindentationP.Berke 827Session tribo D

The influence of particle shape on granular lubricationC Bierwisch 831Session tribo F

Compressible kinematic modeling of granular flowC ß/env/sc/i«..™™.™«™..-.»....««.«".—........... ......... ................M..«.»»..«......«.. ... ...... .....832

Session tribo P

From atomic membranes to molecular adsorbates: How interfacialatomic structure influences nanotribology in carbon-based systemsR.W. Carpick*.. _.m™.~-..~........... ...................... ...... _.. . „.„..833

Session tribo K

Interface Friction in Carbon-Nanotube/Diamond Nanocompositesiy Curtin « «„.„„..„„„....................„„"..........••«........ « ....834

Session tribo G

In-Situ Observation of Metallic TribosystemsM.Dienwiebel 835Session tribo C

Tribology of Diamond-Like Carbon coatingsimulti-scale and multi-physical processest Pnntrtinf» ............... fil 6

Session tribo H

Making and breaking of atomic bonds in tribocontactsP rtimhcrh 837

Session tribo I

LI

Smooth particle hydrodynamics for tribological applicationsA.Haug 838Session tribo P

Measuring the glass-transition temperature in thin atacticpolystyrene films: molecular dynamics approachD.Hudzinskyy 839Session tribo P

Multiscale Computations - three examples in nanomechanicsS. ¡m 843Session tribo C

Atomistic Investigation of Asperity Contact: A study of TwoConfigurationsY.Jeng 844Session tribo A

Dynamic Green's function approach for solid friction and contact-size effectS.Kajita 845Session tribo D

Molecular dynamics simulations of microstructural evolutionduring sliding interactionsS. Karthikeyan _ 846Session tribo B

Is shear induced dispersion of carbon nanotubes in aluminummatrices feasible?A.Klemenz 847Session tribo P

Quantum Chemical Molecular Dynamics Simulation onTribochemical Reaction Dynamics of Diamond-Like CarbonM.Kubo 848Session tribo H

Oxygen-induced degradation of carbynoid structures on carbonsurfaces: a DFT studyG.Moras 849Session tribo F

Modeling of self-sharpening knifes using the Discrete ElementMethodN.Mölders 850Session tribo I

LII

From electronic DFT to continuum mechanics descriptions ofsliding contactsM.Müser 851Session tribo F

A study of chemical mechanical polishing on CeO2 nanocrystalsbased on classical and tight-binding quantum chemical moleculardynamics simulationsN. Ozawa 852Session tribo P

Atomistic insights into the running-in, lubrication, and failure ofhydrogenated diamond-like carbon coatingsL. Pastewka 853Session tribo H

Molecular dynamics simulation of gold solid film lubricationL. Pastewka 854Session tribo P

Describing bond-breaking processes by reactive potentials:Importance of an environment-dependent interaction rangeL. Pastewka 855Session tribo G

Large-scale molecular-dynamics simulations of the tribology ofnanoscale metallic asperities/. Peguiron 856Session tribo C

Heat transfer between elastic solids with randomly rough surfacesB Pprsson ... 857

Session tribo A

Nanotribology of lubricated carbon-based nanocoatingsM PnccpIt . 858

Session tribo P

Onset of frictional slip by domain nucleation in adsorbed layersM.C. Righi 859Session tribo D

Surface chemistry and nanotribological properties of diamondsurfacesM.C. Righi 860Session tribo F

Connecting atomistic and continuum models of contact area,stiffness and friction in single and multi-asperity contactsM. Robbins ••» . ............ 861

LIII

Nanotribological Studies on Carbonic Interfaces Formed byGraphene, Fullerene and Carbon NanotubeN.Sasaki 862Session tribo G

Superlubricity of C60 and C70 BearingsN.Sasaki 863Session tribo P

Trends of Micro-scale Simulations in Tribology in JapanN.Sasaki 864Session tribo E

Nanoscale Wear in Materials TribologyW.G. Sawyer 871Session tribo I

Multiscale Aspects of TribologyM. Scherge 872Session tribo B

Tribology at the Nanoscale: Insights from Atomistic SimulationsS. Sinnott 873Session tribo E

Atomistic Simulations of Tribology at Sliding MoS2 SurfacesS. Sinnott 874Session tribo P

Polymer Brushes and LubricationN. Spencer 875Session tribo E

Wear of Nanocrystalline Ceramics by Atomistic SimulationsI. Szlufarska 876Session tribo K

Two-scale approach to the diffuse scattering of visible light fromrough surfacesA. Ventes 877Session tribo P

Multiresolution FEM-BEM contact mechanicsA. Vernes 878Session tribo P

LIV