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A Vision for Integrated Computational Materials Engineering

The economic vitality and security of the United States in the twenty-first century will depend on the rapid design and manufacture of complex engineering systems, as well as the rapid validation of their safety and effectiveness. Key challenges for the nation include developing new technologies for energy security; ensuring the superiority of U.S. defense capabilities, including the safe operability of the U.S. strategic weapons stockpile; and maintaining the U.S. competitive edge in industrial sectors such as aerospace, automotive, biomedical, and communications and information technology.

In the swiftly changing and increasingly competitive global marketplace, innovative design solutions and short product development cycles that rely on integrated product development teams (IPDTs) armed with computationally based design, engineering analysis, and manufacturing tools are what give the nation its competitive advantage. A critical missing link in the integrated product development process is a set of predictive computational materials engineering tools. The development of computational tools for materials engineering has lagged behind the development of such tools in other engineering fields because of the complexity and sheer variety of the materials and physical phenomena that must be captured. In spite of these scientific challenges, the computational tools for materials engineering are now reaching the level of maturity where they will have a substantial impact if they can be integrated into the product development



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1 A Vision for Integrated Computational Materials Engineering The economic vitality and security of the United States in the twenty-first century will depend on the rapid design and manufacture of complex engineer- ing systems, as well as the rapid validation of their safety and effectiveness. Key challenges for the nation include developing new technologies for energy security; ensuring the superiority of U.S. defense capabilities, including the safe operability of the U.S. strategic weapons stockpile; and maintaining the U.S. competitive edge in industrial sectors such as aerospace, automotive, biomedical, and communica- tions and information technology. In the swiftly changing and increasingly competitive global marketplace, innovative design solutions and short product development cycles that rely on integrated product development teams (IPDTs) armed with computationally based design, engineering analysis, and manufacturing tools are what give the nation its competitive advantage. A critical missing link in the integrated product development process is a set of predictive computational materials engineering tools. The development of computational tools for materials engineering has lagged behind the development of such tools in other engineering fields because of the complexity and sheer variety of the materials and physical phenomena that must be captured. In spite of these scientific challenges, the computational tools for materials engineering are now reaching the level of maturity where they will have a substantial impact if they can be integrated into the product development 

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a vision i n t e g r at e d c o m P u tat i o n a l m at e r i a l s e n g i n e e r i n g  for process.1,2 This integration is the basis for the emerging discipline of integrated computational materials engineering (ICME). ICME promises to eliminate the growing mismatch between the materials development cycle and the product development cycle by integrating materials computational tools and informa- tion with the sophisticated computational and analytical tools already in use in engineering fields other than materials. ICME will be transformative for the materials discipline, promising to shorten the materials development cycle from its current 10-20 years to 2 or 3 years in the best scenarios. ICME will permit materials to be “design solutions” rather than selections from a static menu. As an emerging discipline, ICME can be usefully defined as follows: Integrated computational materials engineering (ICME) is the integration of materials information, captured in computational tools, with engineering product performance analysis and manufacturing-process simulation. By materials information the committee means curated data sets, structure– property models, processing–structure relationships, physical properties, and thermodynamic, kinetic, and structural information. Figure 1-1 shows an ideal- ized ICME system that brings together the many kinds of materials information needed for product development—for example, system requirements, manufac- turing process–material microstructure models, microstructure–property models, materials databases, cost analyses, and models for how material variability can cause uncertainty in performance. This information can be supplied to geographically dispersed design teams on demand and then linked to the computational tools of other engineering disciplines involved in product design and manufacturing, such as finite-element analysis of product performance or manufacturing process simulation. ICME represents a breakthrough opportunity for the rapid development, implementation, and validation of cost-effective, advanced engineering systems. It offers a solution to the challenge faced by U.S. industry of developing safe and durable engineered products and inserting them quickly at the lowest possible cost. ICME also promises to be an essential element of the solution to engineering problems that are technically complex, extraordinarily expensive, and—in some cases—difficult or impossible to test and validate at the systems level. ICME is an emerging discipline in the sense that it is still taking the formative steps of devel- 1 National Science Foundation (NSF), Simulation-Based Engineering Science: Revolutionizing Engi- neering Science Through Simulation. Report of NSF Blue Ribbon Advisory Panel, May 2006. Available at http://www.nsf.gov/pubs/reports/sbes_final_report.pdf. Accessed March 2008. 2 NSF, From Cyberinfrastructure to Cyberdiscovery in Materials Science: Enhancing Outcomes in Mate- rials Research, Education and Outreach 00. Available at http://www.mcc.uiuc.edu/nsf/ciw_2006/. Accessed March 2008.

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i n t e g r at e d c o m P u tat i o na l m at e r i a l s e n g i n e e r i n g 0 FIGURE 1-1 Schematic structure of an ICME system that unifies materials information into a holistic system that is linked by means of a software integration tool to a designer knowledge base containing tools and models from other engineering disciplines. oping tools, setting up an infrastructure, methodologies, and technologies, and gathering around it a community. BENEFITS TO THE NATION Fundamental changes have occurred in the U.S. and global industrial enter- prise over the last 25 years. Successful industries have increasingly focused on lean manufacturing, the elimination of inefficiencies from industrial processes, the rapid adoption of innovative technology, and the globalization of suppliers and customers. There has been a corresponding transformation in engineering, so that today IPDTs simultaneously design high-value systems and establish the processes for fabricating these systems. These multidisciplinary teams have dramatically shortened the product development cycle by using suites of computational design tools that unify formerly disparate technical areas such as heat transfer, aerodynam- ics, fluid flow, mechanics, electromagnetics, and optics. The result has been that

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a vision i n t e g r at e d c o m P u tat i o n a l m at e r i a l s e n g i n e e r i n g  for design engineers can focus on the higher-value activity of making decisions based on the output of the integrated design tools rather than collecting and validating data using time-consuming, expensive experimental programs. Additional value is gained through a broader assessment of the parameters important to the product design over a broad spectrum of engineering disciplines and rapid optimization to the best solution; in this sense IPD permits a high-fidelity assessment of what is called the “design space.”3,4 The development and implementation of this integrated capability provides a competitive edge. Not surprisingly, therefore, the market for integration and optimization software is increasing.5 It is against this backdrop that the promise of ICME is emerging. Materials are a strategic aspect of engineered products in many different industries, including aerospace, automotive, electronics, and energy generation. Over the years, the development of advanced materials and their incorporation in new products has enabled the United States to maintain a significant competitive advantage in the global economy. Therefore it is a matter of great concern that the materials discipline has not kept pace with the product design and development cycle and that insertion of new materials has become more infrequent.6,7,8 While the materials engineer is a member of the IPDT, materials selection and materials design now happen outside the computationally driven design optimization loop. As a result, materials are increasingly becoming a design constraint rather than a design enabler. This shortcoming reduces the potential design space, is a drag on innovation, increases manufacturing risk, and gives customers suboptimal end products.9 3 Michael Winter, P&W, “Infrastructure, processes, implementation and utilization of computational tools in the design process,” Presentation to the committee on March 13, 2007. Available at http:// www7.nationalacademies.org/nmab/CICME_Mtg_Presentations.html. Accessed February 2008. 4 K.G. Bowcutt, “A perspective on the future of aerospace vehicle design,” American Institute of Aeronautics and Astronautics Paper 2003-6957, December 2003. 5Alex Van der Velden, Engineous, “Use of process integration and design optimization tools for product design incorporating materials as a design variable,” Presentation to the committee on March 14, 2007. Available at http://www7.nationalacademies.org/nmab/CICME_Mtg_Presentations.html. Accessed February 2008. 6 Leo Christodolou, DARPA, “Accelerated insertion of materials,” Presentation to the committee on November 20, 2006. Available at http://www7.nationalacademies.org/nmab/CICME_Mtg_Presenta- tions.html. Accessed February 2008. 7 National Research Council (NRC), Accelerating Technology Transition: Bridging the Valley of Death for Materials and Processes in Defense Systems, Washington, D.C.: The National Academies Press (2004). 8 NRC, Retooling Manufacturing: Bridging Design, Materials, and Production, Washington, D.C.: The National Academies Press (2004), p. 53. 9 The IPDT process is discussed more in Chapter 2. Chapter 4 discusses barriers to ICME imple- mentation, including inertia in the engineering community and in industry.

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i n t e g r at e d c o m P u tat i o na l m at e r i a l s e n g i n e e r i n g  Conclusion 1: The materials development and optimization cycle cannot operate at the rapid pace required by integrated product development teams, and this potentially threatens U.S. competitiveness in powerhouse industries such as electronics, automotive, and aerospace, in which the synergy among product design, materials, and manufacturing is a competitive advantage. ICME promises to reinsert materials into the design and manufacturing pro- cess optimization loop and give a return on investment (ROI) that will be attribut- able to a number of factors: design innovation, quicker identification of materials solutions to design problems, faster and less costly new product development, bet- ter control of the manufacturing process, and improved capabilities for predicting engineering system performance or life cycle. ICME will allow new products to emerge faster and to achieve a market advantage based on improved performance from incorporating materials and processes optimized for particular applications and on more precise modeling of a material’s response to an application environ- ment. ICME can enable the virtual engineering assessment of new materials that might be considered risky to assess with physical prototypes or in systems where the validation of materials performance by system-level testing is expensive, time con- suming, or not possible. While its implementation will be a substantial undertaking for both the materials community and the broader engineering community, ICME promises to provide significant economic benefit and will enhance the national security and competitiveness of the United States through accelerating innovation in the engineering of materials and manufactured products. As described later in this report, ICME case studies have shown early benefit. Examples include the development of nickel-based superalloys for new aeroengine turbine disks10,11 and the stewardship of the nation’s strategic nuclear stockpile, which requires regular updates to 85-year projections on performance and reli- ability.12,13 While some of these first demonstrations integrated empirical models 10 NRC, Accelerating Technology Transition: Bridging the Valley of Death for Materials and Processes in Defense Systems, Washington, D.C.: The National Academies Press (2004). 11 NRC, Retooling Manufacturing: Bridging Design, Materials, and Production, Washington, D.C.: The National Academies Press (2004), p. 53. 12 Since the United States continues to observe a moratorium on nuclear testing, the National Nuclear Security Administration (NNSA) has adopted a science-based Stockpile Stewardship Program (SSP) that emphasizes the development and application of greatly improved technical capabilities to assess the safety, security, and reliability of existing nuclear warheads without the use of nuclear testing. One track of this program has been to use an ICME-like approach to investigate the aging of the plutonium. The development and implementation of computational tools were combined with specifically designed validation experiments to satisfy national security requirements within the constraints of existing regulatory and policy limitations. 13 Louis J. Terminello, Lawrence Livermore National Laboratory, “Synergistic computational/experi-

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a vision i n t e g r at e d c o m P u tat i o n a l m at e r i a l s e n g i n e e r i n g  for of materials behavior, the capability will be improved as more predictive science- based numerical models are developed and applied. Early ICME capabilities include the following: • The efficient exploration of new materials, or variants of existing materials, that satisfy a design constraint; • The active linking of materials models to explore design trade-offs and permit the optimal exploitation of new material capabilities; • The optimization at the component level of an improved manufacturing process, decreasing cost and product development time and reducing scale- up risk; • Reductions in the time and cost of product development; and • Efficient and accurate forecasting of a material’s behavior in service, includ- ing performance in environments where validation cannot be accomplished experimentally or requires unrealistic experimental time frames. The case studies described in Chapter 2 demonstrate that application of ICME, even if in a limited capacity, can result in a significant ROI. Data on such returns reported to the committee varied from one case to another and depended on the class of materials, the expertise required to utilize the ICME tools, and the situation in which the tools were applied. Some of the case studies did not result in a full realization of potential benefits owing to a multitude of factors, including lack of investment and cultural issues. All that notwithstanding, the committee observed that ROIs ranged from 3:1 to 9:1. Not surprisingly, this kind of potential payback from applying the ICME approach is of growing interest in a number of industrial sectors, particularly those in which materials innovations would bring a competi- tive advantage. However, since a multiyear investment is typically required to build an infrastructure for it, ICME faces a significant challenge in the environment of the 1-year budget cycle that is typical for industry. An important element of ICME successes so far has been the selection of an appropriate foundational engineering problem—that is, a manufacturing process, a material system, and an application or set of applications that steer the development of the computational tools and the infrastructure. Examples of foundational problems that would, if pursued, further accelerate the development of ICME are discussed in Chapter 2. Conclusion 2: ICME is a technologically sound concept that has demonstrated a positive return on investment and promises to improve mental efforts supporting stockpile stewardship,” Presentation to the committee on March 13, 2007. Available at http://www7.nationalacademies.org/nmab/CICME_Mtg_Presentations.html. Accessed February 2008.

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i n t e g r at e d c o m P u tat i o na l m at e r i a l s e n g i n e e r i n g  the efficient, timely, and robust development and production of new materials and products. The benefits of ICME are substantial for the nation and its industrial base. However, these benefits will be realized by those industries and nations that develop a proficiency in its application, not by those that restrict access to its building blocks. Like most disciplines, the knowledge infrastructure in materials science and engineering is global. In many cases, significant specialized knowledge resides outside the United States. Moreover, given the complexity and breadth of the activ- ity that is required to realize the vision of ICME, there is a need for international cooperation to accelerate progress and minimize the global investment. Although it did not exhaustively investigate the matter, the committee found evidence of ICME activities in other nations.14,15 This is a classic cooperation/competition situation, in which resources must be leveraged to develop a basic capability while ensuring a competitive and security advantage by becoming proficient in the application of these tools and by being early adopters that arrive at innovative solutions. While national security interests will dictate that some classes of materials and processing information must be restricted, the committee believes that it will be in the best interest of the nation for ICME and its basic building blocks to be as accessible as possible and available to the widest possible audience. Such building blocks would include all of the ICME cyberinfrastructure, including collaborative Web sites and repositories of data and models. While export control laws have an important purpose, their unnecessary expansion to include all elements of ICME could sub- stantially increase the time and cost of developing a widespread ICME capability and could limit the ability of U.S.-based corporations with a global reach to obtain maximum value from ICME. CRITICAL ELEMENTS FOR ICME DEVELOPMENT As discussed throughout this report, while ICME promises to strengthen materials and manufacturing involvement in the integrated product development process, the broad implementation of the ICME paradigm requires significant scientific, computational, and cultural elements to be in place. The widespread development and use of ICME will require a high level of technical maturity for the computational tools, education of science and engineering practitioners in ICME 14 P. Li, D.M. Maijer, T.C. Lindley, and P.D. Lee, “A through process model of the impact of in-service loading, residual stress, and microstructure on the final fatigue life of an A356 automotive wheel,” Materials Science and Engineering A. 460-461 (July 2007): 20-30. 15 J. Hirsch, Virtual Fabrication of Aluminum Products: Microstructural Modeling in Industrial Alu- minum Fabrication Processes, Weinheim, Germany: Wiley-VCH (2006).

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a vision i n t e g r at e d c o m P u tat i o n a l m at e r i a l s e n g i n e e r i n g  for capabilities, and confidence on the part of customers and regulatory entities in the outcomes of ICME implementations. Conclusion 3: While some aspects of ICME have been successfully implemented, ICME as a discipline within materials science and engineering does not yet truly exist. The committee identified several critical elements as being necessary for wide- spread ICME development and implementation. The technical challenges clearly require advances in models, infrastructure, and data. Of more importance are the cultural and organizational issues that create significant barriers for the adoption of ICME. The current state and the desired future state of the technical, cultural, and organizational aspects of ICME are described in detail in Chapters 3 and 4, respectively. The grand challenge for materials science and engineering is to build an ICME capability for all classes and applications of engineering materials. Cultural and Organizational Elements Perhaps the greatest challenge facing the development of ICME is a cultural one—that is, becoming an established practice in the science and engineering pro- fession. To realize the benefit of ICME to the nation, there must be a change in cul- ture in the academic, industrial, and government materials engineering and R&D organizations. In the committee’s judgment, these changes will be fundamental in character and will need to be embodied throughout the materials enterprise. Acceptance by the Materials Science and Engineering Community Materials science first emerged as an academic discipline with a strong empha- sis on metallurgy in the late 1950s. By the 1970s, as the palette of engineering mate- rials began to expand rapidly, the discipline was defined to be “concerned with the generation and application of knowledge relating the composition, structure, and processing of materials to their properties and uses.”16,17,18 In the 1990s the field, more typically referred to as materials science and engineering, was reaffirmed to cover four topics: (1) properties, (2) performance, (3) structure and composition, 16 R.W. Cahn, The Coming of Materials Science, Pergamon (2001). 17 NRC, Materials and Man’s Needs: Materials Science and Engineering—Volume I, The History, Scope, and Nature of Materials Science and Engineering, Washington, D.C: National Academy Press (1974). Available at http://books.nap.edu/catalog.php?record_id=10436. Accessed February 2008. 18 NRC, Materials Science and Engineering for the 0s: Maintaining Competitiveness in the Age of Materials, Washington, D.C: National Academy Press (1989). Available at http://www.nap.edu/ openbook.php?isbn=0309039282. Accessed February 2008.

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i n t e g r at e d c o m P u tat i o na l m at e r i a l s e n g i n e e r i n g  and (4) synthesis and processing. Materials science in its infancy focused on struc- ture and the development of techniques for quantifying structure and defects.19 It is only recently that modeling and simulation have started to become an accepted and useful part of the materials field. To date, however, computational efforts have been generally focused on the science of materials—that is, on seeking fundamen- tal understanding of materials behavior or discovering new materials—and have not, in general, been transferred to the materials-development and engineering processes.20,21,22 The true impact of ICME will be realized only when materials sci- ence and engineering is fully integrated into the integrated product development process. When that happens, the materials engineer, who will be able to design and create new materials in an integrated way, will play a role like that of the other engi- neers in an IPDT. In addition, ICME also allows the designer to provide input on the development of new materials, enabling the efficient prioritization of materials development and characterization activities. In this scenario, the materials engineer exercises computational resources that permit materials selection; prediction of property changes for new component geometries or processing paths for a fixed materials system; prediction of a spec- trum of properties for evolutionary versions of a material; and guiding the design of completely new materials. Few materials engineers, however, receive sufficient background in computation or the basics of modeling and simulation in the course of their education to be effective ICME practitioners without additional training. Thus as discussed in more detail in Chapter 4, the undergraduate and graduate curricula will have to undergo major change to prepare materials scientists and engineers for the widespread adoption of ICME, and continuing education will be required to expand the skills of practicing engineers. This change, in turn, will require a change in how the materials community operates. There is generally a separation between science and engineering in the materi- als research community, with most academic researchers being focused to a greater degree on science. This science focus is partly due to the nature of the funding sources and partly to a historical bias in academic materials departments. ICME will require and promote a better connection between the science of materials and the engineering of materials. It requires science to provide the fundamental understanding needed to develop better models for ICME. In turn, ICME pro- vides a “market” for that science, allowing it to have a greater impact on materials engineering and materials development processes. This symbiotic relationship will 19 C.S. Smith, A Search for Structure, Cambridge, Mass.: MIT Press (1981). 20 G.B. Olson, Science 288 (5468): 993 (2000). 21 J. Greeley and M. Mavrikakis, Nature Materials 3, 810 (2004). 22 Department of Energy (DOE), “Opportunities for Discovery: Theory and Computation in the Basic Energy Sciences,” Office of Science (January 2005). Available at http://www.sc.doe.gov/bes/ reports/files/OD_rpt.pdf. Accessed February 2008.

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a vision i n t e g r at e d c o m P u tat i o n a l m at e r i a l s e n g i n e e r i n g  for require a shift in how scientists convey the product of their work. The development of ICME as a discipline within materials science and engineering will require data and information sharing on a scale unknown today. No single organization has all the tools or data for the robust application of ICME. Nor do all the tools reside in one country. New paradigms are needed for sharing information and tools and for building an international ICME community. ICME can provide the platform for materials science to connect better to materials engineering. Conclusion 4: For ICME to succeed, it must be embraced as a discipline by the materials science and engineering community, leading to requisite changes in education, research, and information sharing. ICME will both require and promote a better connection between the science of materials and the engineering of materials. ICME will transform the field of materials science and engineering by integrating more holistically the engineering and scientific endeavors. Acceptance by Industry Relative to engineering tools such as computational fluid dynamics and finite element methods, ICME is at the very beginning of its integration into the design process. The continued paucity of computational materials engineering tools that can contribute to the industrial design process at the same level as those other more mature computational engineering tools only increases skepticism about the feasibility of integrating materials tools into the IPDT process. This lack of maturity also leads to concerns about whether materials tools can be validated to the level of fidelity required by regulatory agencies. These concerns constitute major cultural barriers to industry’s widespread acceptance of ICME that are as difficult to overcome and as important to address as the technical challenges. These cultural barriers seem especially acute in traditional manufacturing settings, where the experience base of the engineers has an overwhelming influence on critical technical decisions. That base has limited experience with or awareness of ICME. Ensuring the future success of ICME will require a long-term investment, first to develop computational tools that can be integrated with design and manufacturing and then to train materials experts in their use and potential. For the foreseeable future, ICME tool sets will be largely developed by teams of experts with detailed and fundamental materials knowledge for particular materials systems, an under- standing of the requirements of the particular engineering component or system of interest, the limits of practical computing tools, and the constraints of engineer- ing time lines. This expertise will be required to build tool sets that allow robust predictive capability while ensuring that computational simulations are sufficiently rapid that the results can be used to impact engineering decisions.

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i n t e g r at e d c o m P u tat i o na l m at e r i a l s e n g i n e e r i n g  Conclusion 5: Industrial acceptance of ICME is hindered by the slow conversion of science-based materials computational tools to engineering tools and by the scarcity of computational materials engineers trained to use them. Government Ownership While there have been several successful government-supported ICME pro- grams—the Accelerated Insertion of Materials (AIM) program at the Defense Advanced Research Projects Agency (DARPA), the Dynamic 3D Digital Structure program at the Office of Naval Research (ONR), and the Advanced Simulation and Computing (ASC) program on materials aging at the DOE’s National Nuclear Security Administration (NNSA)—there is no systematic, sustained, coordinated , government research program to develop the tools and infrastructures needed for ICME. Coordination is lacking both within and between agencies. This lack of coordination means that ICME tool development is spotty and sporadic. There is duplication of effort, and advances in one arena are not readily available to other researchers or the engineering organizations likely to implement the tools. In the committee’s judgment, given the importance of research and development in the materials discipline to the future of defense platforms, energy security, health care, and, ultimately, economic competitiveness, government investment in ICME and coordination of its efforts would have a substantial benefit. Moreover, given the size of the investment required and the worldwide extent of the materials profession, this effort would benefit from global cooperation. A U.S. government cooperative initiative was recommended by previous National Academies panels. A report on accelerated technology transition recommended the establishment of a national, multiagency initiative in computational materials engineering to address three broad areas: methods and tools, databases, and dissemination and infrastruc- ture.23 Similarly, a report on retooling manufacturing recommended that DOD should create, manage, and maintain open-source, accessible, peer-reviewed tools and databases for materials properties to be used in product and process design simulations.24 These recommendations do not yet appear to have been acted upon. One possible reason is the absence of a clear framework for accomplishing the goals. With the successful application of ICME to several challenging engineering 23 NRC, Accelerating Technology Transition: Bridging the Valley of Death for Materials and Processes in Defense Systems, Washington, D.C.: The National Academies Press (2004). 24 NRC, Retooling Manufacturing: Bridging Design, Materials, and Production, Washington, D.C.: The National Academies Press (2004).

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a vision i n t e g r at e d c o m P u tat i o n a l m at e r i a l s e n g i n e e r i n g  for • High-dielectric materials and processes for improving the performance of microelectronic devices, • Low-cost organics for robotics sensors, • Thermal protection materials for hypersonic vehicle surfaces, • Catalysts for optimizing the performance of hydrogen-fueled systems, • Reliable and rapid recertification of components in aging structures, • Materials for ballistic and blast survivability of ship hulls, • Thermoplastic injection-molded materials for automotive structures, • Materials and electrochemical processes for advanced batteries, • Nanoparticles for magnetic storage devices, and • Composite or advanced metallic materials for aeroengine components. All these topics and foundational engineering problems could benefit by inte- grating material structure, property, and process models with the rapidly evolving engineering requirements, resulting in high-performance engineered components. To make real progress in developing ICME tools and demonstrating their capabili- ties requires a sizeable investment—for example, $10 million to $40 million per program. In the face of the constrained budgets of typical government programs, these foundational engineering problems would have to be further refined and lim- ited to specific material systems, manufacturing processes, and component families. To demonstrate this point, DARPA’s Accelerated Insertion of Materials (AIM)32 program would be typical of the last item in the above list. AIM made important progress on a foundational engineering problem by developing and integrating a suite of process, microstructure-property, and uncertainty models to optimize nickel-based alloy engine disks manufactured by forging. Making meaningful progress in tackling foundational engineering problems such as those listed above will require a similar degree of refinement and focus on specific systems. Select- ing a specific set of materials systems, manufacturing processes, and components for a foundational engineering problem would require a detailed knowledge of the priorities and opportunities in each industry and funding agency and would, therefore, be outside the scope of this study. The committee believes that the milestones and programs listed in Conclu- sion 11 constitute the requirements for the successful development of ICME over the next dozen years. The recommendations that follow assign responsibilities to various actors in the private and public sectors that will play a role in developing ICME and passing these milestones. 32 For more information on the AIM program, see http://www.darpa.mil/dso/thrusts/matdev/aim/ overview.html. Accessed February 2008.

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i n t e g r at e d c o m P u tat i o na l m at e r i a l s e n g i n e e r i n g  STRATEGY FOR ICME DEVELOPMENT: RECOMMENDATIONS The development of ICME will require the active participation of a diverse col- lection of stakeholders—including government, the national laboratories, industry, academia, and the professional societies. By acting on systematic plans for ICME development, these stakeholders could enhance U.S. security and competitiveness. Chapter 4 discusses in much more detail the various roles described in the recom- mendations below. Figure 1-2 shows these stakeholders and the goals that will have to be reached to achieve the vision of ICME. Government Role Because materials are a key element of many advanced engineering systems, there are multiple government stakeholders in ICME. The committee concluded that the development of ICME will require coordination and the sustained effort of a number of government research agencies. Unlike industry, the government is not dominated by the need to meet near-term financial objectives and can have a longer-term perspective on research objectives. The agencies of the federal gov- ernment that support research—in particular DOD and DOE—play the critical role of identifying and prioritizing topics for investigation. The National Science Foundation (NSF), the National Institute for Standards and Technology (NIST), and DOE’s Office of Basic Energy Sciences (BES) play critical roles in developing and disseminating the supporting fundamental science databases, informatics, and cyberinfrastructures. The committee concludes that for the United States to develop a valuable and productive ICME infrastructure in a timely manner, each of these agencies must establish long-range ICME programs and coordination offices to support the development of ICME tools and infrastructures around specific high-priority materials systems and/or defense platforms. Applying ICME to several high-impact applications would motivate a preliminary set of tools and, importantly, further development that could be sustained on a commercial basis. Based on experience to date, each ICME foundational engineering problem might require $10 million to $40 million of total effort over 3 to 10 years, depending on the complexity and the level of completeness desired. Absent major and sustained government coordination and support, ICME development will be slow and uncer- tain, driven more by grass roots researchers, individual companies, consortia, and professional societies; however, in this scenario, opportunities to insert ICME into the product development process of the major U.S. industries would be missed. At the same time, because ICME is at such an early stage of development, it is important that the coordination within and across agencies working on ICME not be prescriptive and that it allow pursuing alternative approaches to particular prob- lems with the expectation that the strongest approaches for particular applications

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FIGURE 1-2 Overview of the strategy for ICME development that identifies stakeholders and short- and long-term goals. NSF, National Science Foun- dation; UMC, University Materials Council. 

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i n t e g r at e d c o m P u tat i o na l m at e r i a l s e n g i n e e r i n g  will emerge and can then be developed. Coordination will also ensure that the cor- rect balance in the portfolios of the agencies supporting ICME can be maintained, including the balance between fundamental and applied research. The committee recognizes that because many of the barriers to ICME are not in basic science, the goals of ICME could not be accomplished by simply redirecting support away from basic research to applied research. Department of Energy Having concluded that ICME has significant untapped potential to provide a capability for designing new materials for use in energy production and improving the efficiency of its storage and use, the committee offers the following recom- mendation to DOE: Recommendation 1: As part of its critical mission to advance the nation’s economic and energy security, the Department of Energy (DOE) should pursue the following actions: • The Office of Energy Efficiency and Renewable Energy (EERE), as an early champion of ICME, should continue to take the lead in the automotive sector and to extend the ICME approach to other compelling applications in energy generation and storage technologies. • The National Nuclear Security Administration (NNSA) should build on its success in creating robust computational materials science tools for predicting the long-term behavior of nuclear weapons systems by inte- grating them into an ICME system and then extending that system when the chance arises to other suitable materials. In the process, the NNSA should critically assess integration issues and establish best practices for the dissemination of ICME tools to the defense and commercial sectors for further application and validation. • The Office of Science’s Basic Energy Sciences (BES) should support a criti- cal link within ICME by utilizing its unique facilities to advance rapid materials characterization and to connect new rapid characterization techniques with its strong university and national laboratory programs in computational materials science. • The Office of the Secretary of Energy should establish an intra-agency ICME coordination group to champion development of ICME across DOE in the research programs supported by BES, EERE, and NNSA as well as in the Office of Nuclear Energy, the Office of Fossil Energy, the Office of Fusion Energy Sciences, and the Office of Advanced Scientific Computing Research. One task for the coordination group should be to

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a vision i n t e g r at e d c o m P u tat i o n a l m at e r i a l s e n g i n e e r i n g  for establish incentives and requirements for materials researchers to incor- porate materials information into open-access infrastructures, together with processes to ensure that the information and models can be used effectively. EERE became an ICME champion when it funded the first ICME consortium within the U.S. automotive industry.33,34 The committee believes there is potential for a tremendous return on investment should EERE decide to play a larger role in ICME by championing efforts in other materials areas having an impact on energy production and energy efficiency. DOE’s NNSA played a key role in developing the computational materials science tools that have been effectively used for predicting the long-term behavior of a narrow range of materials in nuclear weapons systems. Those efforts could be extended, the committee is convinced, to the comprehen- sive set of materials utilized in weapons systems and integrated into an ICME framework for nuclear weapons programs. The committee concludes that NNSA laboratories have a unique opportunity to develop such capabilities and to export the ICME framework to the wider materials community. BES could also play an important role in the development of ICME by working on the core fundamental science, computational models, and theory and could leverage its efforts in rapid characterization of materials. It could also play a role in the development of mate- rials informatics and of the ICME cyberinfrastructure. Department of Defense DOD is responsible for developing and deploying advanced weapons systems of extreme complexity. Because advanced materials are foundational to the perfor- mance of those weapons systems, ICME could offer a critical technological advan- tage. DOD sponsored some of the first ICME activities. The separate programs of DARPA, the Air Force, and the Navy, described in Chapter 2, were groundbreaking efforts to develop the ICME capability and to build an awareness of ICME and its benefits. DOD has an opportunity to maintain its leadership and to leverage ICME capability for the enhancement of national security by providing focused product development objectives and long-term sustained investments. While this will prob- ably require a slight increase in near-term funding, there is significant potential for 33 Joseph Carpenter, DOE, “DOE’s work on extruded long-fiber-reinforced polymer-matrix compos- ites,” Presentation to the committee on March 13, 2007. Available at http://www7.nationalacademies. org/nmab/CICME_Mtg_Presentations.html. Accessed February 2008. 34 The goals of the EERE ICME program are (1) the establishment of a user-friendly, globally accessible ICME for a magnesium cyberinfrastructure and (2) support for multiscale simulations, support for design optimizations under uncertainty, and access to remote databases and repositories of codes.

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i n t e g r at e d c o m P u tat i o na l m at e r i a l s e n g i n e e r i n g 0 long-term efficiency improvements. In a time of increasingly constrained funding for DOD materials research, ICME would be one way to improve the efficiency of developing new materials systems, in terms of both cost and timing. Recommendation 2: In view of the benefits of ICME to national security, the Department of Defense should expand its leadership role as an early champion of ICME and establish a long-range coordinated ICME program that will accomplish the following: • Identify and pursue at least one key foundational engineering problem in each service to accelerate the development and application of ICME to critical defense platforms and • Develop an ICME infrastructure of precompetitive material process– structure–property tools and databases for defense-critical systems. In addition, DOD should establish an intra-agency ICME coordination group to champion development of ICME within the military and the defense industry. The committee concluded that given the many overlaps among the materials needs of the military services, coordination is needed to maximize the value and minimize duplication of effort. The tasks for the DOD ICME coordination group could include these: • Identification of DOD ICME needs, including budget requirements. • Establishment of a long-range (15-20 year) strategy and a DOD-specific roadmap for funding, developing, and implementing ICME. • Identification and pursuit of some initial priority foundational engineering problems associated with defense platforms that could substantially benefit from new ICME capabilities. • Funding for the development of an ICME taxonomy and establishment and maintenance (curation) of ICME databases and libraries (cyberinfrastructures) that will become repositories for this information and that will foster the network- ing needed to advance a collaborative ICME culture. • Establishment of policies for promoting broad public access to data and tools generated by federally supported ICME development programs. • Coordination and monitoring of programs. The committee notes that many of the materials used by DOD are also impor- tant to NASA, so the nation could benefit greatly if DOD were to extend and coordinate its ICME programs with NASA.

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a vision i n t e g r at e d c o m P u tat i o n a l m at e r i a l s e n g i n e e r i n g  for National Science Foundation The committee has concluded that NSF, by supporting ICME-related cross- functional research in its directorates for engineering and mathematical and physical sciences, could transform materials and engineering design. The ICME cyberin- frastructure, described in more detail in Chapter 3, falls within the boundaries of the NSF cyberinfrastructure initiative, so that by supporting the development of the ICME cyberinfrastructure, NSF could also provide an efficient mechanism for sharing the outputs of the fundamental materials research it supports with the engineering community—an essential element for the widespread development of ICME. NSF could also revolutionize ICME database and informatics development by requiring that all data and models whose development it supports be placed in publicly available Web sites that make up the ICME cyberinfrastructure. As dis- cussed in Chapter 2, the National Institutes of Health (NIH) have implemented successful strategies for mandating the public availability of data coming from NIH-funded research. These strategies might prove useful for NSF. Motivating the development of innovative curricula and the training of future professionals in ICME is also an important and essential NSF role. Recommendation 3: The National Science Foundation—through its Office of Cyberinfrastructure, its Directorate of Engineering, and its Division of Materials Research—should • Fund cross-disciplinary research and engineering partnerships to develop the taxonomy, knowledge base, and cyberinfrastructure required for ICME. • Establish incentives and requirements for materials researchers to place their materials information in open-access infrastructures, together with procedures to ensure that the information and models can be used effectively. • Develop engineering talent for ICME by supporting innovative curricula and student internship programs. National Institute of Standards and Technology NIST, as part of the Department of Commerce, has a unique mission: to ensure the competitiveness of U.S. industry. While ICME holds enormous promise for maintaining and enhancing this competitiveness, it will be able to do so only if the formidable data challenges in materials science and engineering are overcome. The committee has concluded that NIST will be able to play a critical role in the development of ICME. No single fixed database exists (nor can one be created)

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i n t e g r at e d c o m P u tat i o na l m at e r i a l s e n g i n e e r i n g  from which all materials engineers can derive the information they need to incor- porate materials into a design. On the strength of its mission, however, NIST could establish and curate materials informatics databases and collaborative Web sites, which could then be integrated into the national ICME infrastructure. Recommendation 4: To promote U.S. innovation and industrial competitive- ness, NIST should develop and curate precompetitive materials informatics databases and develop automated tools for updating, integrating, and access- ing ICME resources. Government Support for Small Businesses As discussed in Chapter 4, small science and engineering companies are play- ing a key role in developing, advocating, and maturing ICME technologies. They act in effect as scouts for original equipment manufacturers (OEMs), identifying and integrating materials science and engineering (MSE) research into viable commercial products. These innovative firms conduct and capitalize on the kinds of technologies that are required to mature ICME and that the Small Business Innovation Research (SBIR) and Small Business Technology Transfer (STTR) programs were designed to support. In some cases, they may be the ICME experts who provide tool sets to industry. Recommendation 5: Federal agencies should direct SBIR and STTR funding to support the establishment of ICME-based small businesses. Coordination of Federal Support for ICME The committee believes that coordination among federal agencies will be essen- tial to accelerating the progress toward a broad ICME implementation. Many of the committee’s recommendations propose similar actions for different agencies—the establishment and curating of accessible databases, for instance. Just as there are many different materials and applications, the committee expects that there will be no single developer or curator of databases or libraries of ICME tools. But to maximize the benefits of ICME to the nation, coordination across the government will be critical. As mentioned earlier, such coordination was recommended by pre- vious National Academies panels but does not appear to have been acted on. The federal government has a mechanism to foster the kind of interagency coordination

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a vision i n t e g r at e d c o m P u tat i o n a l m at e r i a l s e n g i n e e r i n g  for that would be appropriate for ICME activities. The Networking and Information Technology Research and Development (NITRD)35 initiative seeks to • Assure continued U.S. leadership in information technologies to meet federal goals and support twenty-first century government, academic, and industrial interests. • Accelerate deployment of advanced and experimental information tech- nologies to enhance national and homeland security; maintain world lead- ership in science, engineering, and mathematics; improve the quality of life; promote long-term economic growth; increase lifelong learning; and protect the environment. • Advance U.S. productivity and competitiveness through long-term scien- tific and engineering research in information technology. Recommendation 6: In pursuit of the promise of ICME to increase U.S. competitiveness and support national security, the Office of Science and Technology Policy should establish an interagency working group under the NITRD to set forth a strategy for ICME interagency coordination, including promoting access to data and tools from federally funded research. Industry Role As the primary users of the ICME infrastructure, industry stakeholders must advocate within their organizations for its development and demonstrate early suc- cesses to justify continued investment. An important finding of this study is that a return on investment can be realized by following an ICME procedure, even if models are not fully developed or are partially empirical. The key to these successes has been the careful selection of foundational engineering problems, along with mobilizing resources to begin to address these problems and making concerted efforts to introduce ICME in the integrated product development (IPD) process. With or without major new funding, consortia are an excellent way to organize ICME efforts around collective problems. These consortia could be self-funded by industry or set up as industry-led collectives that approach government agencies for funding, or a combination of both. In one recently initiated consortium in the U.S. auto industry, Chrysler, Ford, and General Motors are developing an ICME infrastructure and knowledge base for magnesium materials and manufacturing processes for auto body applications. This 5-year international program is jointly sponsored by the U.S. Automotive Materials Parnership (USAMP), DOE, China’s 35 For more information, see http://www.nitrd.gov/about/about_NITRD.html. Accessed November 2007.

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i n t e g r at e d c o m P u tat i o na l m at e r i a l s e n g i n e e r i n g  Ministry of Science and Technology, and Natural Resources Canada.36 The approxi- mate funding over the 5 years is $6 million to $7 million. The program involves participation from researchers at the three auto makers and more than 15 universi- ties and government laboratories. Recommendation 7: U.S. industry should identify high-priority founda- tional engineering problems that could be addressed by ICME, establish consortia, and secure resources for implementation of ICME into the inte- grated product development process. Role of Academia and Professional Societies A range of technical and cultural barriers must be surmounted to achieve the vision of ICME. Engineering talent with new skill sets will be needed to develop and use the ICME infrastructure to develop advanced engineering systems. This will require changes in the curricula at universities as well as continuing educa- tion for engineers in industry. The University Materials Council (UMC), whose members are the chairs of MSE departments in the United States, is uniquely poised to advocate for the widespread cultural and curricular changes needed to give materials engineers the same computational skills as other engineers and to make ICME a reality. The materials professional societies can also play a key role in removing barriers and accelerating ICME, by organizing conferences and workshops on integrated computational tools in need of development. Materials societies could also serve as a repository for computational materials tools and/or key materials data needed for development and validation of the ICME capabil- ity. Another role of professional societies could be to set up continuing education programs that advance the computational skills of their members. The committee recommends as follows: Recommendation 8: The University Materials Council (UMC), with support from materials professional societies and the National Science Foundation, should develop a model for incorporating ICME modules into a broad spec- trum of materials science and engineering courses. The effectiveness of these additions to the undergraduate curriculum should be assessed using ABET criteria. 36 Joseph Carpenter, DOE, “DOE’s work on extruded long-fiber-reinforced polymer-matrix compos- ites,” Presentation to the committee on March 13, 2007. Available at http://www7.nationalacademies. org/nmab/CICME_Mtg_Presentations.html. Accessed February 2008.

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a vision i n t e g r at e d c o m P u tat i o n a l m at e r i a l s e n g i n e e r i n g  for Recommendation 9: Professional materials societies should • oster the development of ICME standards (including a taxonomy) and F collaborative networks, • Support ICME-focused programming and publications, and • Provide continuing education in ICME. FINAL COMMENT The committee believes that the MSE discipline is at a critical crossroad and that computationally driven development and manufacturing of materials can be a core activity of materials professionals in the upcoming decades. For the field of materials to keep pace with other engineering disciplines, the development of an ICME infrastructure is essential. Coordination and targeted investment by stakeholders in the critical elements of ICME will allow the following vision to be realized in the next 10-20 years: • ICME will have become established as a critical element in maintaining the competitiveness of the U.S. manufacturing base. • ICME practitioners—a broad spectrum of scientists, engineers, and manu- facturers—will have open access to a curated ICME cyberinfrastructure, including libraries of databases, tools, and models, thereby enabling the rapid design and optimization of new materials, manufacturing processes, and products. • The materials scientist in academia performing traditional science-based inquiry will benefit from the assembled and networked data and tools. Discoveries will be easier and their transition to engineering products will be straightforward. • ICME will have reduced the materials development cycle from today’s 10- to 20-year time frame to 2 or 3 years. • Graduating materials science and engineering students will be employed and operate in a multidisciplinary and computationally rich engineering environment.