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Materials Genome Initiative for Global Competitiveness June 2011 2 Materials Genome Initiative for Global Competitiveness About the National Science and Technology Council The National Science and Technology Council (NSTC) was established by Executive Order 12881 on November 23, 1993. This Cabinet-level Council is the principal means within the executive branch to coordinate science and technology policy across the diverse entities that make up the federal research and development enterprise. Chaired by the President, the NSTC is made up of the Vice President, the Director of the Office of Science and Technology Policy, Cabinet Secretaries and Agency Heads with significant science and technology responsibilities, and other White House officials. For more information visit www.ostp.gov/nstc. About the Office of Science and Technology Policy The Office of Science and Technology Policy (OSTP) was established by the National Science and Technology Policy, Organization and Priorities Act of 1976. OSTP’s responsibilities include advising the President in policy formulation and budget development on all questions in which science and technology are important elements and articulating the President’s science and technology policies and programs. For more information visit www.ostp.gov. 3Materials Genome Initiative for Global Competitiveness EXECUTIVE OFFICE OF THE PRESIDENT NATIONAL SCIENCE AND TECHNOLOGY COUNCIL WASHINGTON, D.C. 20502 June 24, 2011 Dear Colleague: In much the same way that silicon in the 1970s led to the modern information technology industry, the development of advanced materials will fuel many of the emerging industries that will address challenges in energy, national security, healthcare, and other areas. Yet the time it takes to move a newly discovered advanced material from the laboratory to the commercial market place remains far too long. Accelerating this process could significantly improve U.S. global competitiveness and ensure that the Nation remains at the forefront of the advanced materials marketplace. This Materials Genome Initiative for Global Competitiveness aims to reduce development time by providing the infrastructure and training that American innovators need to discover, develop, manufacture, and deploy advanced materials in a more expeditious and economical way. Prepared by an ad hoc group of the National Science and Technology Council, this initiative proposes a new national infrastructure for data sharing and analysis that will provide a greatly enhanced knowledgebase to scientists and engineers designing new materials. This effort will foster enhanced computational capabilities, data management, and an integrated engineering approach for materials deployment to better leverage and complement existing Federal investments. The success of this initiative will require a sustained effort from the private sector, universities, and the Federal Government. I look forward to working with you to make this vision a reality. Sincerely, John P. Holdren Assistant to the President for Science and Technology Director, Office of Science and Technology Policy 4 Materials Genome Initiative for Global Competitiveness A genome is a set of information encoded in the language of DNA that serves as a blueprint for an organism’s growth and development. The word genome, when applied in non-biological contexts, connotes a fundamental building block toward a larger purpose. The Materials Genome Initiative is a new, multi- stakeholder effort to develop an infrastructure to accelerate advanced materials discovery and deployment in the United States. Over the last several decades there has been significant Federal investment in new experimental processes and techniques for designing advanced materials. This new focused initiative will better leverage existing Federal investments through the use of computational capabilities, data management, and an integrated approach to materials science and engineering. What follows describes a vision of how the development of advanced materials can be accelerated through advances in computational techniques, more effective use of standards, and enhanced data management. Detailed benchmarks and milestones will be laid out in later documents. This document is written for all stakeholders in the materials development community — from experimental and theoretical scientists conducting basic research to industrial engineers qualifying new material products for market. These stakeholders span academic institutions, small businesses, large industrial enterprises, professional societies, and government. With the engagement of all stakeholders in the up-front planning and execution, this initiative will ensure the Nation remains competitive in the manufacturing and use of advanced materials. Introduction 5Materials Genome Initiative for Global Competitiveness Advanced materials are essential to economic security and human well-being, with applications in multiple industries, including those aimed at addressing challenges in clean energy, national security, and human welfare. Accelerating the pace of discovery and deployment of advanced material systems will therefore be crucial to achieving global competitiveness in the 21st century. The Materials Genome Initiative will create a new era of materials innovation that will serve as a foundation for strengthening domestic industries in these fields. This initiative offers a unique opportunity for the United States to discover, develop, manufacture, and deploy advanced materials at least twice as fast as possible today, at a fraction of the cost. Vision Statement 6 Materials Genome Initiative for Global Competitiveness Materials Deployment The Challenge Discovery Development Property Optimization Systems Design and Integration Certification Manufacturing 21 3 4 5 6 Deployment* * Includes Sustainment and Recovery 7 Figure 1: Materials development continuum In much the same way that silicon in the 1970s led to the modern information technology industry, advanced materials could fuel emerging multi-billion- dollar industries aimed at addressing challenges in energy, national security, and human welfare. Since the 1980s, technological change and economic progress have grown ever more dependent on new materials developments.1,2 To secure its competitive advantage in global markets and succeed in the future of advanced materials development and deployment, the United States must operate both faster and at lower cost than is possible today. At present, the time frame for incorporating new classes of materials into applications is remarkably long, typically about 10 to 20 years from initial research to first use. For example, the lithium ion battery, which is ubiquitous in today’s portable electronic devices, altered the landscape of modern information technologies; however, it took 20 years to move these batteries from a laboratory concept proposed in the mid 1970s to wide market adoption and use in the late 1990s.3,4 Even now, 40 years later, lithium ion batteries have yet to be fully incorporated in the electric car industry, where they stand to play a pivotal role in transforming our transportation infrastructure. It is clear that the pace of development of new materials has fallen far behind the speed at which product development is conducted. As today’s scientists and engineers explore a new generation of advanced materials to solve the grand challenges of the 21st century, reducing the time required to bring these discoveries to market will be a key driving force behind a more competitive domestic manufacturing sector and economic growth.5 The lengthy time frame for materials to move from discovery to market is due in part to the continued reliance of materials research and development programs on scientific intuition and trial and error experimentation. Much of the design and testing of materials is currently performed through time- consuming and repetitive experiment and characterization loops. Some of these experiments could potentially be performed virtually with powerful and accurate computational tools, but that level of accuracy in such simulations does not yet exist. An additional barrier to more rapid materials deployment is the way materials currently move through their development continuum (see Figure 1), which is the series of processes that take a new material from conception to market deployment. It comprises seven discrete stages, which may be completed by different engineering or scientific teams at different institutions. This system employs experienced teams at each stage of the process, but with few opportunities for feedback between stages that could accelerate the full continuum. In the discovery stage it is crucial that researchers have access to the largest possible data set upon which to base their models, in order to provide a more complete picture of a material’s characteristics. This can be achieved through data transparency and integration. Another factor limiting a scientist’s ability to model materials behavior and invent new materials is their knowledge of the underlying physical and chemical mechanisms of a material system. There is currently no standard method for researchers to share predictive algorithms and computational methods. 7Materials Genome Initiative for Global Competitiveness Materials Deployment The Challenge To achieve faster materials development, the materials community must embrace open innovation. Rapid advances in computational modeling and data exchange and more advanced algorithms for modeling materials behavior must be developed to supplement physical experiments; and a data exchange system that will allow researchers to index, search, and compare data must be implemented to allow greater integration and collaboration. Later parts of the continuum are necessarily linear (i.e. certification cannot occur before systems design), but all stages would benefit from increased data transparency and communication. Currently, no infrastructure exists to allow different engineering teams to share data or models. Data transparency may have the largest impact after the material has been deployed, due to the fact that every industry relies on materials as components of product design. A product designer who needs a material of certain specifications may not be aware that the material has already been designed because there is no standard method to search for it. Data transparency encourages cross-industry and multidisciplinary applications. The life cycle of a material does not end with deployment. An issue that is coming more to the attention of industry and consumers is the recyclability and sustainability of materials. Materials engineers must design for the ever-changing parameters and uses of materials after their initial intended purpose; for example, recyclability must become a design parameter. The Materials Genome Initiative will develop the toolsets necessary for a new research paradigm in which powerful computational analysis will decrease the reliance on physical experimentation. Improved data sharing systems and more integrated engineering teams will allow design, systems engineering, and manufacturing activities to overlap and interact (see Figure 2). This new integrated design continuum — incorporating greater use of computing and information technologies coupled with advances in characterization and experiment — will significantly accelerate the time and number of materials deployed by replacing lengthy and costly empirical studies with mathematical models and computational simulations. Now is the ideal time to enact this initiative; the computing capacity necessary to achieve these advances exists and related technologies such as nanotechnology and bio- technology have matured to enable us to make great progress in reducing time to market at a very low cost. Multiple international entities have recognized these issues and a number of foreign countries have already embarked on programs to address them.6 The National Research Council of the National Academies of Sciences, in its report on Integrated Computational Materials Engineering, describes the potential outcome: Integrating materials computational tools and information with sophisticated computational and analytical tools already in use in engineering fields… [promises] to shorten the materials development cycle from its current 10-20 years to 2 or 3 years.7 While it is difficult to anticipate the actual reduction in development time that will result from this initiative, our goal is to achieve a time reduction of greater than 50 percent. Time Future Materials Continuum Materials Continuum Today Number of New Materials to Market Figure 2: Initiative acceleration of the materials continuum 8 Materials Genome Initiative for Global Competitiveness 1. Developing a Materials Innovation Infrastructure The Materials Genome Initiative will develop new integrated computational, experimental, and data informatics tools. These software and integration tools will span the entire materials continuum, be developed using an open platform,† improve best-in- class predictive capabilities, and adhere to newly created standards for quick integration of digital information across the materials innovation infrastructure. This infrastructure will seamlessly integrate into existing product- design frameworks to enable rapid and holistic engineering design. † An open platform aims to accommodate open access and open source software, with mechanisms for independent software developers to retain proprietary rights. 2. Achieving National Goals With Advanced Materials The infrastructure created by this initiative will enable scientists and engineers to create any number of new advanced materials, many of which will help solve foundational science and engineering problems and address issues of pressing national importance. The Federal government intends to host interagency workshops with all relevant stakeholders to identify high priority material problems, which will be used to develop and coordinate the Initiative and to sustain the long-term process of accelerating materials development outlined in this vision document. 3. Equipping the Next-Generation Materials Workforce Success of this initiative cannot be measured by the tools alone, but rather by the pervasiveness of their use and the outcomes they enable. Equipping our next- generation workforce with the tools and approaches necessary to achieve our national goals will require stakeholders in government, academia, and industry to embrace the scope and contents of the materials innovation infrastructure. This will be achieved with a focus on education, workforce development, and a generational shift toward a new, more integrated approach to materials development. Accelerating the Materials Continuum Figure 3: Initiative overview Materials Innovation Infrastructure Experimental Tools Hu ma n W elfa re Clean Energy Next G ene rat ion W or kf or ce N ational Security Computational Tools Digital Data The Materials Genome Initiative would create a materials innovation infrastructure to exploit this unique opportunity. The full Initiative is captured in Figure 3. 9Materials Genome Initiative for Global Competitiveness Computational Tools Major advances in modeling and predicting materials behavior have led to a remarkable opportunity for the use of simulation software in solving materials challenges. New computational tools have the potential to accelerate materials development at all stages of the continuum. For example, software could guide the experimental discovery of new materials by screening a large set of compounds and isolating those with desired properties. Further downstream, virtual testing via computer-aided analysis could replace some of the expensive and time- consuming physical tests currently required for validation and certification of new materials. These computational tools are still not widely used due to industry’s limited confidence in accepting non- empirically-based conclusions. Materials scientists have developed powerful computational tools to predict materials behavior, but these tools have fundamental deficiencies that limit their usefulness. The primary problem is that current predictive algorithms do not have the ability to model behavior and properties across multiple spatial and temporal scales; for example, researchers can measure the atomic vibrations of a material in picoseconds, but from that information they cannot predict how the material will wear down over the course of years. In addition, software tools that utilize the algorithms are typically written by academics for academic purposes in separate universities, and therefore lack user-friendly interfaces, documentation, robustness, and the capacity to scale to industrial-sized problems. These deficiencies inhibit efficient software maintenance and can result in software failures. Significant improvements in software and the accuracy of materials behavior models are needed. Open innovation will play a key role in accelerating the development of advanced computational tools. A system that allows researchers to share their algorithms and collaborate on creating new tools will rapidly increase the pace of innovation, which currently occurs in isolated academic settings. An existing system that is a good example of a first step toward open innovation is the nanoHUB, a National Science Foundation program run through the Network for Computational Nanotechnology.8 By providing modeling and simulation applications that researchers can download and use on their data, nanoHUB.org supports the use of computational tools in nanotechnology research. Researchers can access state-of-the-art modeling algorithms and collaborate with colleagues via the website. To rapidly increase knowledge of first principles and advance modeling algorithms, it is essential for the materials industry to accept open innovation and design these tools on an open platform. The ultimate goal is to generate computational tools that enable real-world materials development, that optimize or minimize traditional experimental testing, and that predict materials performance under diverse product conditions. An early benchmark will be the ability to incorporate improved predictive modeling algorithms of materials behavior into existing product design tools. For example, the crystal structure and physical properties of the materials in a product may change during the product’s processing, due to varying conditions. It could be disastrous to the performance of a product if, for instance, the tensile strength of its bolts changed during manufacture. The ability to model these morphology and property changes will enable faster and better design. Achieving these objectives will require a focus in three necessary areas: (1) creating accurate models of materials performance and validating model predictions from theories and empirical data; (2) implementing an open- platform framework to ensure that all code is easily used and maintained by all those involved in materials innovation and deployment, from academia to industry; and (3) creating software that is modular and user- friendly in order to extend the benefits to broad user communities. Experimental Tools The emphasis of the Initiative is on developing and improving computational capabilities, but it is essential to ensure that th