Project: Atomic-scale Modeling of Novel Metal Oxides in Electronics

Background – the need_x000D_Electronic components have been downsized for more than 4 decades, to the point where single atoms now have an impact on performance and reliability. There is an awareness in the electronics industry that new simulation tools are needed, since the currently used models, fail to capture the influence of e.g. defects and interfaces._x000D__x000D_QuantumWise (QW) has developed and is marketing a state-of-the-art software package (Atomistix ToolKit, ATK) for atomic-scale simulations of electrical currents, which is used for R&D in leading electronic corporations and academic institutions. There is however also a demand for more efficient tools for determining the atomic geometry and the thermal and mechanical properties of nanostructures, and how these couple to the electrical properties._x000D__x000D_To determine the atomic geometry of complex nanoscale devices with QW’s current first-principles tools is computationally extremely demanding for realistic device geometries. A more practical approach would be to employ parametrized models (PM’s) like classical potentials (CPs) or tight-binding models (TBMs) which use a simple functional form and can efficiently describe systems with up to millions of atoms. However, accurate PMs only exist for a limited number of materials, and there is a general lack of PMs that can handle interfaces and defects in novel materials relevant for the electronics industry. To develop new PMs is a slow and manual process which requires a high level of expertise, and there is a need for an easy-to-use tool which supports automatic generation of PMs for new materials._x000D__x000D_The solution_x000D_The Fraunhofer Institute for Algorithms and Scientific Computing SCAI (FI) has developed a state-of-the-art software package (Tremolo-X) for molecular dynamics (MD) simulations using CPs, implementing a large set of models available in the literature. QW has developed a semi-empirical package (ATK-SE) which can model the electronic structure of a large number of materials using TBMs, however, in many cases it is lacking parameters for the repulsive terms which allow for a description of total energies and forces._x000D__x000D_The CO aim of ATOMMODEL is to extend Tremolo-X with a novel methodology for automated generation of reactive CPs which can describe new materials. The procedure will be based on data generated with ATK, and the methodology will also be used to extend ATK-SE to describe total energies and forces. This new functionality (as well as all pre-existing capabilities of Tremolo-X) will be integrated into ATK. The new PMs will be coupled with QW’s first-principles methods to speed up materials discovery. Finally, QW will extend its framework for electron transport calculations to also include heat transport by phonons._x000D__x000D_This combination of the two software packages and the new methodologies developed in the project will result in the first commercially available multi-scale framework for virtual material design. It will put QW ahead of the competition in terms of the materials which can be considered and which properties that can be obtained. The user will be able to study new innovative materials in the virtual computer lab in order to propose a structure and design before the real experiments. This promises to avoid many expensive prototypes and experiments in the real lab and thus the development costs can be substantially reduced. _x000D__x000D_The new CPs will make simulations that are currently only performed on the world’s largest supercomputers into a standard task on a desktop computer. In this project, the primary focus is on metal-oxides relevant for electronics. However, the developed methodology is generic and can be used in other areas like biological system or clean-tech. _x000D__x000D_Since atomic-scale modelling is computational demanding there will also be developed a Software as a Service (SaaS) solution in the framework of cloud computing. This way the methodology will also be accessible to SMEs which have not significant CPU resources available._x000D__x000D_The Pship_x000D_The consortium comprises one R&D-performing SME – QuantumWise (QW) from Denmark – one research technology organisation – Fraunhofer Institute (FI) from Germany, and one technology provider SME Scapos AG (SC). The Ps possess a unique collection of complementary expertise in atomic-scale modelling and expert knowledge on high performance computing and cloud computing. _x000D__x000D_Associated with the consortium are 4 companies: Acorn Technologies, Dupont, Intermolecular and Bosch. These companies will direct the project towards industrially relevant metal-oxides and will use the tools in their R&D process to provide industrial use cases for the developed modules._x000D__x000D_QW will be coordinator of the project, ensuring a commercial approach to project management and an effective market introduction of the new functionalities. QW will COtain close contact with the associated companies, and also gather input from its other customers.

Acronym ATOMMODEL (Reference Number: 6935)
Duration 01/04/2012 - 31/03/2015
Project Topic There is an urgent need for new modeling tools for discovering and predicting the properties of new materials used in electronics. QuantumWise and Fraunhofer SCAI bring together their expertise and software tools to develop a simulation platform which can model new materials sufficiently accurately.
Project Results
(after finalisation)
The CO result of the project is a new product called ATK-Classical for atomic-scale modelling using classical potentials. The core of the product is being developed by Fraunhofer Institute SCAI(FI) while QuantumWise(QW) are developing support functions and Graphical User Interfaces. QW is marketing and selling the product, and the product very nicely complements the current product portifolio of QuantumWise. The product has at the current stage been sold to 7 industrial customers, where 4 customers were already users of QW tools, and 3 customers are new. The business model for a new cloud based solution of ATK has been detailed by P SCAPOS and is now in the process of being implemented by QuantumWise.
Network Eurostars
Call Eurostars Cut-Off 7

Project partner

Number Name Role Country
3 QuantumWise A/S Coordinator Denmark
3 scapos AG Partner Germany
3 Fraunhofer-Gesellschaft zur Förderung der angewandten Forschung e.V. Partner Germany