EMMC-Workshop “Integration of materials modelling …€¢ Open source, Apache licence. •...
Transcript of EMMC-Workshop “Integration of materials modelling …€¢ Open source, Apache licence. •...
E-MRS FALL MEETING 2017
Unit 3 "Effective translation strategy and
materials model creation
for Energy & Funktional Materials"
September 18. 2017
Thierry Deutsch – Director of Center for Predictive Simulation
Alternative Energies and Atomic Energy Commission (CEA)
Grenoble
EMMC-Workshop “Integration of materials modelling into business decision: Approaches, Models and Licenses”
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CREATION OF THE CENTER FOR PREDICTIVE SIMULATION
Between 3 Institutes
● Laboratory for Innovation in New Energy Technologies and
Nanomaterials (LITEN)
● Laboratory for Electronics and Information Technologies (LETI)
● Institute for Nanosciences and Cryogenics (INAC)
Demonstrators (solar energy, batteries),
Nano-Characterizations Platform
Strong industrial partnerships
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THE CENTER FOR PREDICTIVE SIMULATION
1. Integration of modelling with applied research (characterisation)
● Electronics, renewable energies (battery, photovoltaic)
● Developing vertical solutions in simulation and modelling
from first-principles to modelling of devices
2. Development of scientific softwares
BigDFT - Density Functional Theory, electronic model (EM)
Fiesta - optical spectroscopy based on many-body perturbation theory (EM)
TB_Sim - electronic transport for transistors, qubits (MM)
AlmaBTE - heat management for novel materials, multiscale model (MM)
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ALMABTE: ALL-SCALE PREDICTIVE DESIGN OF HEAT MANAGEMENT MATERIALS STRUCTURE
• Modular code fully
implemented in c++.
• Over 85000 lines of code.
• Full documentation and user
manual.
• Open source, Apache licence.
• Available online:
www.almabte.eu
• Protocols for interfacing with
Silvaco’s TCAD.
• Materials database.
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INDUSTRIAL PROBLEM: Calculating the properties of a given structure
J. Carrete, B. Vermeersch, A. Katre, A. van Roekeghem, T. Wang, G.K.H. Madsen, Natalio Mingo, Computer Physics Communications, “almaBTE: a solver of the space-time dependent Boltzmann transport equation for phonons in structured materials,” www.almabte.eu
HEAT MANAGEMENT SOLUTION : ALMABTE SOFTWARE
Homogeneous materials
With defects Nanostructures Multiscale structures
• Single crystals• Alloys
• Vacancies• Substitutionals• Interstitials• Dislocations
• Superlattices• Thin films
• 1D multilayers• 2D and 3D
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OUR CUSTOMERS ARE INDUSTRIES !
Simulation – ModellingLaboratory
Industries
Synthesis – CharacterizationLaboratory
Traditional scheme: Slow development and uptake
New scheme: Well defined questions
● One of our components is not enough for a given industrial problem!
● Use components in a workflow (models) to solve a given issue.
Need a system to elaborate and use workflows to have a given model
Efficiency of dopants, heat management, ...
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EXTMOS: MODELS FOR OLEDS
The role of EXTMOS project:
Developing workflows of simulation i.e.
realistic models to simulate OLEDS
Easy integration of our developed components
(Fiesta, BigDFT)
thanks to SimStack workflow platform (Nanomatch)
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EXTMOS: MODELS FOR OLEDS
Up to the device (Silvaco)
Parametrizer
DEPOSIT
QuantumPatch
LightForge KMC
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EXTMOS WORKFLOW
Build a full workflow: Need validation from experiences
but also from first-principle simulations!
Nature of transport: is the dopant fully ionized or not (hybridization)?
Many-body perturbation theory: heavy calculations but should be predictive!
Then validate a “cheap” model of transport in good agreement with experiences
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VALIDATION OF A MODEL
Work of Neel Institute CNRS, Grenoble, Mons University, CEA
1) Calculate the properties of dopant in environment
2) Compare with model and experiences
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WHAT IS MISSING? DATA MANAGEMENT!
(Structured) Data need some computational methods
● Data management from characterization.
● Electron microscopy: 1TBytes per experiment
● Need heavy processing of large pictures
● Storage and workflows are required (+ HPC!)
● Added value for characterisation (and modelling)
● Important for industries!
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ONE WAY: CLOUD TECHNOLOGY (NOTEBOOKS)
With the courtesy of J. Kieffer (ESRF, European Synchrotron, Grenoble)
Collecting Data
Processing
Reduce information
Apply model/simulation
Compare to other data and validate
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TOWARDS EFFICIENT TRANSLATION
● Develop scientific modules or components
● Catalogue of workflows/models
● Build strong links with the management of (experimental) data
● What about «Interoperability»?
→Tutorial based on Nanomatch solutions (Tobias Neumann)
Center of Predictive SimulationAlternative Energies and Atomic Energy CommissionGrenoble
Etablissement public à caractère industriel et commercial | RCS Paris B 775 685 019
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French Alternative Energies and Atomic Energy Commission
FROM RESEARCH TO INDUSTRY
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