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      All Sessions and Papers

Number of visits: 32910

Tentative program as of March 31th 2016. Subject to changes without notice.

Tuesday, April 12

11:00 - 14:00

14:00 - 16:00
SESSION 1 Opening Plenary: "Existing standards and best practices"
Room: Master
Chair: Georg J. Schmitz
Co-Chair: Carlos Agelet de Saracibar

C. Agelet de Saracibar

Best practice in information exchange in process scale modelling
R. Bernhardt

The hierarchical data format HDF5 - a basis for an emerging standard in ICME settings?
G.J. Schmitz

The distributed and unified numerics environment (DUNE)
O. Sander

Database concepts and ICME links for atomistic simulations
J. Neugebauer

Ensuring viability of ICME by interoperability and metadata - Scope and structure of the workshop
U. Prahl

16:00 - 16:30
Coffee Break

16:30 - 18:30
SESSION 2 Metadata TuE01
Room: Master
Chair: Zachary Trautt

From discovery to analysis: making metadata work
R. Plante

Finding materials data via a materials resource registry system
C. Becker, R. Plante, S. Youssef, A. Dima, R. Hanisch, M. Brady and J. Warren

A comprehensive ontological framework for enabling ICME
S. Reddy, A. Joshi, B.P. Gautham, P. Das, R. Reddy, S. Vale, A. Singh and C. Malhotra

Towards an ontology-based software standard for models
H.A. Preisig and A.T. Elve

Designing format-agnostic, robust metadata specifications
J. Hester

Implementation, benefits and handling of formal metadata schemata as enablers for Platform interoperability - From Data Structures to Modelling Platforms
T.F. Hagelien, A. Hashibon and S. Amini

18:30 - 20:00
Welcome Reception

Wednesday, April 13

08:30 - 10:30
SESSION 3a Process Models WeL01
Room: Master
Chair: Ralph Bernhardt

The role of materials data in process models and current practice of their integration
R. Bernhardt

Experiences with materials information management systems for ICME: automated analysis of materials using modelling to iterate materials properties within know boundaries
W. Marsden, D. Cebon and S.M. Arnold

Material knowledge based design methodologies for production control in zero defect multi stage processes in Smart Industries
J. Post and A. Konter

Automated process simulation with microstructure integration for aluminium sheet rolling
T. Brüggemann, M. Loeck, K.-F. Karhausen and G. Gottstein

The challenge of service life prediction related corrosion modelling
Daniel Höche, E. Trindade, M.L. Zheludkevich, P. Maincon, O. Swang, K. Zandi, N.C. Bösch, A. Mittelbach and T. Hack

Layout of the roller levelling process via controlled Finite Element simulations
M. Grüber and G. Hirt

SESSION 3b Microstructures WeL02
Room: Àgora
Chair: Georg J. Schmitz

How do 3D microstructures and their digital representation help to understand microstructure formation in the micro, nano and atomic scale?
F. Muecklich, M. Engstler and J. Barrirero

Extracting knowledge from microstructural images
B. L. DeCost and E. A.  Holm

Role and descriptions of chemical element distributions in microstructure simulation
B. Böttger and J. Eiken

Characteristics and handling of anisotropic interfacial data in microstructure simulations
J. Eiken and B. Böttger

Creating a common environment for storing, Sharing and working with digital microstructure data: thoughts and lessons learned
M. Groeber, M. Jackson and S. Donegan

Organization of materials data for efficient ICME implementation
A. Salem, J. Shaffer, R. Kublik and D. Satko

10:30 - 11:00
Coffee Break

11:00 - 13:00
SESSION 4a Effective Properties WeM01
Room: Master
Chair: Laurent ADAM

Integrated nonlinear multi-scale material modelling of discontinuous fiber reinforced composites
L. Adam, P. Martiny and M. Lesueur

Data science approach to homogenization and strain partitioning in isotropic dual-phase materials
M.I. Latypov and S.R. Kalidindi

CAPSUL: a tool for computational homogenization of polycrystals
A. Cruzado, B. Bellón, J. Segurado and J. LLorca

Novel techniques for calculating effective material properties
D. Harman, W. Smigaj and P.G. Young

D2C - a unifying approach towards analyzing, comparing, and validating arbitrary dislocation microstructure
S. Sandfeld and D. Steinberger

SESSION 4b Thermodynamics WeM02
Room: Àgora
Chair: Anders Engström
Co-Chair: Qing Chen

Extending a chemical XML standard to communicate metal-based systems Data
K. Kroenlein, B. Wilthan and V. Diky

Lattice thermal conductivity: An automatic and high throughput software and beyond.
J. J. Plata and S. Curtarolo

Interfaces - what properties are needed – and how could data be structured?
J. Agren

Thermophysical databases of multi-component Al alloys and their applications to simulation of microstructure evolution
Y. Du, L.J. Zhang, S.H. Liu, D.D.  Huang, F. Zhang, C. Zhang, M.  Wei, J.H. Xin, K.M.  Cheng, J. Wang and K. Li

Thermodynamics and HDF5: towards a metadata keyword scheme for the description of thermodynamic properties
S. Petersen

The Development of Databases for Open Calphad, a free thermodynamic software
K.M.  Cheng, B.  Sundman and Y. Du

13:00 - 14:00

14:00 - 16:00
SESSION 5a Electronic/Atomistic/Mesoscopic Models WeA01
Room: Master
Chair: Pavel Korzhavyi

HDF File-based interoperability for multiscale modelling
F. Sacconi and S. Bellocchio

Atomistic modeling of carbon diffusion in Fe-C martensite
H. Zapolsky, M.  Lavrskyi, A. Khachaturyan, R. Patte, F. Danoix, S.  Cazottes, S.  Curelea, T.  Epicier, M. Goune and P. Maugis

Coupled nonlinear Ginzburg-Landau and mechanics model for martensitic transformations in polycrystals
G. Xu and Y. Cui

Materials science predictive analytics
M. Meunier

Atomistic modelling of thin film growth with realistic input data obtained from reactor-scale process simulation
A. Pflug, T.  Melzig, M. Siemers, K. Schiffmann, M. Vergöhl, G. Bräuer, P. Moskovkin, R. Tonneau, S. Lucas, A. Daniel, C. Archambeau, M. Turowski, M.  Jupé and D. Ristau

First-principles study of two-dimensional transition metal carbides (MXenes)
C. Si, J. Zhou and Z. Sun

SESSION 5b Microstructures II-FEM of Miscrostructures WeA02
Room: Àgora
Chair: Georg J. Schmitz

Accelerating multi-scale microstructure simulations by exploiting local macroscopic quasi-homogeneities
J. Gawad, Md. Khairullah, D. Roose and A. Van Bael

Finite element discretization of digital material representation models
L. Madej, A. Fular, K. Banas, F. Kruzel, P. Cybulka and K. Perzynski

OOF flexible finite element modeling for materials science
A. Reid, S. Langer and S. Keshavarz

3D simulation of static recrystallization and phase transformation using multi-phase-field and crystal plasticity fast fourier transformation methods
A. Yamanaka

On the usage of HDF5 in the DAMASK crystal plasticity toolkit
F. Roters, C. Zhang, P. Eisenlohr, P. Shanthraj and M. Diehl

A multiscale perspective on bainite transformation in steel
U. Prahl and M. Lin

16:00 - 16:30
Coffee Break

16:30 - 18:30
Poster Sessions
Room: Polivalente
Chair: to be confirmed

Mathematical modeling of the impact of wildfires on buildings and structures
V.A. Perminov and V.M. Agranat

Evaluation of gibbs energies of phases and calaculations of vertical sections of Fe-x%Mo-N diagrams by common tangent method
N. Benrabia, M.E. Djeghlal and L. Barrallier

Simulation study of nucleation, growth and coalescence of palladium nano- clusters on thin film of MgO(100)
F. Baara and A. Chemam

Rachid  ATMANI, M’hammed EL KOUALI, Mohammed  TALBI and Abdlhak EL BROUZI

Nano simulation study of elastic constant in Fe-Ni-Cr alloy doped C
K. Mori, M. Ooba, S. Nomoto and A. Yamanaka

ICME for a combined process and alloy design of a micro-alloyed DP forging steel for gear production
H. Farivar and U. Prahl

Thermo-mechanical proprieties of the steel shell formed during continuous casting process
V. Kripak, U. Prahl, B. Satillana and V.K. Paruchuri

Thursday, April 14

08:30 - 10:30
SESSION 6a Numerical Methods, Discretization Schemes I ThL01
Room: Master
Chair: Carlos Agelet de Saracibar

An efficient and fully automatic 2D remeshing procedure for the numerical simulation of double cup extrusion test and thixoforming processes
P. Joris, R. Boman, L. Papeleux and J.-P. Ponthot

A strategy for the prediction of residual stresses in FSW
N. Dialami, M. Cervera, M. Chiumenti and C. Agelet de Saracibar

Simulation of plastic injection for nano roughness replication
J. Pina-Estany, J. Fraxedas, F. Perez-Murano, C. Colominas, J.M. Puigoriol-Forcada and A.A. Garcia-Granada

The role of model order reduction in ICME
S. Izquierdo, A. Chiminelli and M. Laspalas

Interpolation with restrictions between finite element meshes for flow problems in an ALE reference
A. Pont, R. Codina and J. Baiges

On the necessity of accounting for second order terms in multiscale analyses
X. Martinez, F.  Otero and S. Oller

SESSION 6b Materials Data Infrastructures and Repositories ThL02
Room: Àgora
Chair: Georg J. Schmitz

Concepts, challenges, and results related to the code-independent data formats of the NOMAD Project
P. Pavone and C. Draxl

Computational modelling metadata: strategies for their specification, classification and organization
A. Hashibon, T. F. Hagelien and G.J. Schmitz

NIST interatomic potential repository: tools for improved selection, use, and creation of interatomic potentials
L. Hale, Z. Trautt, C. Becker, F. Tavazza, K. Choudhary and F.Y.P. Congo

Challenge for materials informatics and high throughput experimentation
T. Chikyow, S. Itoh and K. Terakura

Context aware information retrieval from materials publications
S. Shah, D. Vora, B.P. Gautham and S. Reddy

Establishment of descriptors-inventory for data-utilization in Materials Science and Engineering with collective intelligence
T. Kadohira, T. Ashino, H. Ishiki, S. Minamoto, M. Watanabe, J. Inoue, M. Enoki and T. Koseki

10:30 - 11:00
Coffee Break

11:00 - 13:00
SESSION 7a Numerical Methods and hardware Requirements (HPC) ThM01
Room: Master
Chair: Carlos Agelet de Saracibar

Preparing for the future of computing: Bridging scales within the exascale materials co-design center
J. Belak and T. Germann

Multi-physics applications in HPC Multi-Code Coupling using the Alya system
J.C. Cajas, G.  Houzeaux, M. Vázquez, E. Casoni and M. Rivero

HDF5: A new approach to interoperability in finite element tools
A. Bhadauria, C. Agelet de Saracibar, M. Chiumenti and M. Cervera

Surface discretization of multi-material heterogeneous volume objects
P.-A. Fayolle and A. Pasko

Integration of materials data and computation
X.-G Lu

On the calibration of material parameters for heavy steel plates exclusively from rolling mill data
J. Lohmar and G. Hirt

SESSION 7b Schema for Data and Metadata ThM02
Room: Àgora
Chair: Zachary Trautt

Towards a metadata keyword scheme for the description of materials – keywords for the description of microstructures –
G.J. Schmitz, B. Böttger, M. Apel, J. Eiken, G. Laschet, R. Altenfeld, R. Berger, G. Boussinot and A. Viardin

Facilitating the development of modular data models in materials science
Z. Trautt, R. Plante, A. Dima, G. Sousa Amaral, L. Hale, S. Barron, C. Campbell, Y. Congo, S. Li and C. Becker

Validation of a structure of a multiscale model with OWL and metaprogramming
P. Macioł

Porto – A Framework for information interchange and multi-scale fluid dynamics simulations
T.F. Hagelien, S. Radl, C. Kloss, S. Cloete, J.C. Morud and S. Amini

A computational framework for designing γ/γ’ Ni-based superalloys
S. Li, D. Wheeler, U. Kattner and C. Campbell

Development of material data resource and analysis for polymer nanocomposites
H. Zhao, X. Li, W. Chen, L.S. Schadler and L.C. Brinson

13:00 - 14:00

14:00 - 16:00
SESSION 8a SANDBOX: Manufacturing of a cylindrical shaver cap using three different steel shaver cap ThA01
Room: Aula 202
Chair: Albert Konter

Analysis of microstructure of rolled mild steel material at welded heat affected zone by using phase-field simulation coupled with thermal fluid analysis
Y. Kanegae, M. Ogata, T. Yano and H. Moriya

SESSION 8b SANDBOX:Production of a semi-finished rolled Aluminum sheet product ThA02
Room: Aula 204
Chair: Stephan Hojda

Through Process Simulation of Rolled Al – Sheet production and tracing the change of material properties
K.-F. Karhausen

SESSION 8c SANDBOX: Fabrication of single crystal thin film of ferroelectrics ThA03
Room: Aula 205
Chair: Yuwen Cui

Theoretical investigation on the structure and fast reversible phase transition of chalcogenide materials for data storage
Z.M. Sun

SESSION 8d SANDBOX: Production or repair of Ni-based turbine parts by additive manufacturing ThA04
Room: Master
Chair: Ulrich Prahl

From melt pool to strength – Capabilities and limitations of ICM2E methods in the context of additive manufacturing
T. Maiwald-Immer, T. Göhler and A. Fischersworring-Bunk

Micro modelling of additive manufacturing: current work, problems and outlook
J. Zielinski and N. Pirch

A DEM contact model for history-dependent powder flows
A. Hashibon, R. Schubert, T. Breinlinger and T. Kraft

SESSiON 8e SANDBOX: Production of parts made of discontinuous fiber composites materials ThA05
Room: Àgora
Chair: Laurent ADAM

Towards a multi-scale modelling methodology for biobased polymer fibre composites
D. Auhl and B. Madsen

Multi-scale approaches for plastic components made of unreinforced materials
M. Spekowius and C. Hopmann

16:00 - 16:30
Coffee Break

16:30 - 18:30
SESSION 9a SANDBOX: Manufacturing of a cylindrical shaver cap using three different steel shaver cap ThE01
Room: Aula 202
Chair: Albert Konter
SESSION 9b SANDBOX: Production of a semi-finished rolled Aluminum sheet product ThE02
Room: Aula 204
Chair: Stephan Hojda
SESSION 9c SANDBOX: Fabrication of single crystal thin film of ferroelectrics ThE03
Room: Aula 205
Chair: Yuwen Cui
SESSION 9d SANDBOX: Production or repair of Ni-based turbine parts by additive manufacturing ThE04
Room: Master
Chair: Ulrich Prahl
SESSION 9e SANDBOX: Production of parts made of discontinuous fiber composites materials ThE05
Room: Àgora
Chair: Laurent ADAM

20:00 - 22:30

Friday, April 15

08:30 - 10:30
SESSION 10 Plenary Session
Room: Master
Chair: Georg J. Schmitz
Co-Chair: Carlos Agelet de Saracibar

Multi-Physics Integration Framework MuPIF – design, operation and application to simulate CIGS thin film growth for photovoltaics
B. Patzák, V. Šmilauer, M. Apel, R. Altenfeld, L. Thielen and A. Lankhorst

An integrated collaborative environment for materials research
M. Jacobsen, M. Benedict, B. Foster and C. Ward

Microstructure informatics Cloud Computing (MiCloud) as a platform for ICME of titanium alloys
A. Salem, J. Shaffer, R. Kublik and D. Satko

The PRISMS center framework: an integrated predictive multi-scale capability for the global materials community
J. Allison

Software platforms for electronic/atomistic/mesoscopic modelling: status and perspectives
E. Wimmer, R. Tarnovsky, C. Freeman and P. Saxe

The NIST materials data curation system: A practical approach to the long tail of materials data and metadata
A. Dima, G. Sousa Amaral, S. Youssef, M. Newrock, P. Dessauw, P.F. Rigodiat, C. Campbell and Z. Trautt

10:30 - 11:00
Coffe Break

11:00 - 13:00
SESSION 11 Closing Plenary
Room: Master
Chair: Georg J. Schmitz
Co-Chair: Carlos Agelet de Saracibar

Microstructure-based multiscale analysis of hot rolling of duplex stainless steel by using various simulation software
S. Nomoto, M. Oba, K. Mori and A. Yamanaka

A roadmap for virtual processing and virtual testing of cast metallic materials
J. LLorca

Open simulation platforms in the european multi-scale modelling cluster
A. Hashibon, G.J.  Schmitz, H.A.  Preisig, E. O‘Reilly, S. Amini and S. Wiegersma

Panel Discussion-Concluding remarks-Farewell