Integrated Computational Materials Engineering: A Transformational Discipline for Improved Competitiveness and National Security (2008)

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Summary Materials innovations have been at the core of the vast majority of major disruptive technologies since the start of the industrial revolution. Modern trans- portation, electronics, space exploration, the information age, and medical pros- thetics were all enabled by today’s metallic, polymeric, ceramic, semiconductor, and multifunctional materials. For decades, the development of advanced materials and their incorporation into the design of new products enabled the United States to maintain a significant competitive advantage in the global economy. Modern computational engineering tools generally have radically reduced the time required to optimize new products. However, analogous computational tools do not exist for materials engineering. As a result, the product design and development cycle now outpaces the materials development cycle, leading to a considerable mismatch. The insertion of new materials technologies has become much more difficult and less frequent, with materials themselves increasingly becoming a constraint on the design process. The materials development and optimization cycle can no longer operate at the rapid pace required, and this potentially threatens U.S. competitive- ness in powerhouse industries such as electronics, automotive, and aerospace, in which the synergy among product design, materials, and manufacturing has given our nation a competitive advantage. Moreover, this deficiency leads to suboptimal materials and engineering solutions to national security needs. Until materials engineering, component design, and manufacturing engineering are integrated, designers will not attempt to optimize a product’s properties through processing, and one route to improving the competitiveness of U.S. manufacturers will be closed off.  

 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 A new and promising engineering approach known as integrated computa- tional materials engineering (ICME) has recently emerged. Its goal is to enable the optimization of the materials, manufacturing processes, and component design long before components are fabricated, by integrating the computational processes involved into a holistic system. Not only a concept, ICME can also be considered a discipline in that it is taking the formative steps of establishing tools, an infra- structure, methodologies, technologies, and even a community to accomplish this goal. For the purposes of this report, ICME can be defined as the integration of materials information, captured in computational tools, with engineering product performance analysis and manufacturing-process simulation. The emphasis in ICME is on the “I” for integrated and “E” for engineering. Computational materi- als modeling is a means to this end. The grand challenge for the field of materials science and engineering is to build an ICME capability for all classes and applica- tions of materials. This report describes how ICME is demonstrating its potential to provide a sig- nificant return on investment in a few key materials applications. It also describes how the national security of the United States will be enhanced by accelerating innovation in computational materials engineering. The widespread application of ICME promises to transform both the field itself and how the field interacts with the larger engineering process. The impact of ICME on materials engineering will be similar to the impact of bioinformatics on molecular biology. The application of the ICME paradigm to large numbers of materials and manufacturing processes represents a grand challenge for materials engineering, but because it is a very new discipline, success is by no means guaranteed. ICME is a technologically sound concept whose economic benefits the commit- tee reports on by means of case studies. However, from an industry-wide perspec- tive, ICME is not mature and is still contributing only peripherally to the bottom line. Many in the materials community and in industry are not even aware of its existence or its promise. Nevertheless, ICME shows significant potential for reduc- ing component design and process development costs and cycle times, lowering manufacturing costs, improving the prognosis for material and component life, and, ultimately, allowing for agile response to changing market demands. But for ICME to succeed, three things must happen: • ICME must be embraced as a discipline in the materials science and engi- neering community, leading to changes in education, research, and infor- mation sharing. • Industrial reluctance to accept ICME must be overcome. Acceptance is hindered by the slow conversion of science-based computational tools to engineering tools, a lack of awareness and investment, and a shortage of trained computational materials engineers. 

Summary  • The government must give coordinated support for the initial develop- ment of ICME tools, infrastructure, and education. These are currently inadequate yet are critical for ICME’s future. For ICME to become mature, a considerable investment from government and industry will be required. The evidence gathered in this study suggests that there will be a substantial return on this investment. A number of lessons learned from the early applications of ICME are docu- mented in this report: • ICME is an emerging discipline, still in its infancy. • There is clearly a positive return on investment in ICME. • Achieving the full potential of ICME requires sustained investment. • ICME requires a cultural shift. • Successful model integration involves distilling information at each scale. • Experiments are key to the success of ICME. • Databases are the key to capturing, curating, and archiving the critical information required for development of ICME. • ICME activities are enabled by open-access data and integration-friendly software. • In applying ICME a less-than-perfect solution may still have high impact. • Development of ICME requires cross-functional teams focused on com- mon goals or “foundational engineering problems.” Realizing the promise of ICME will require technological and cultural chal- lenges to be overcome. The properties of materials are controlled by a multitude of structural features, defects, and often competing mechanisms that operate over a wide range of length scales and timescales. There is no single overarching approach for modeling the entire spectrum of relevant material phenomena. While ICME is now feasible because of the progress made in science-based models and simulation tools, technical and computational gaps exist and will persist for some time. Rapid, targeted experiments and empirical models will be required to fill the gaps where theory is not sufficiently predictive or quantitative. To efficiently create and utilize accurate and quantitative ICME tools, engineers must have easy access to relevant, high-quality data from experimentation and computation. Currently there is much waste in the R&D and engineering system, where materials data are frequently generated and then routinely lost, necessitating redevelopment. Publicly available repositories of high-quality, precompetitive data will accelerate the development of an ICME capability. An ICME infrastructure will be the enabling framework over which ICME can take place. Some of the elements of that infrastructure (sometimes called a cyber- 

 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 infrastructure) are libraries of materials models and software tools, integrating software tools, computational hardware, and human expertise. Materials databases (and associated classification schemes or taxonomies) that are openly accessible to the materials development community are essential for ICME. Such databases will allow archiving and mining the large qualified and standardized data sets that are required for development of ICME tools. For ICME to succeed as a discipline, it must be embraced broadly by the inter- national materials science and engineering community, leading to changes in edu- cation, research, and information sharing. The engineering culture must increase its confidence in and reliance on computational materials models as substitutes for large, experimental databases and iterative physical prototypes. Many exist- ing theories, models, and tools, while not perfect, are sufficiently well developed that they can be used for ICME. Sensitivity studies, understanding of real-world uncertainty, and experimental validation are key to gaining acceptance for and value from ICME tools that are less than 100 percent accurate. This report presents the committee’s analysis of the current status of ICME and describes the barriers to its development as well as ways to overcome them. It proposes a strategy to promote the development of ICME by defining actions for the stakeholders involved. It is in this context that the committee offers the fol- lowing recommendations. Recommendations 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 

Summary  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 establish incen- tives and requirements for materials researchers to incorporate materials information into open-access infrastructures, together with processes to ensure that the information and models can be used effectively. Recommendation 2: In view of the benefits of ICME to national security, the Department of Defense (DOD) 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. 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. Recommendation 4: To promote U.S. innovation and industrial competi- tiveness, the National Institute of Standards and Technology (NIST) should 

 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 develop and curate precompetitive materials informatics databases and develop automated tools for updating, integrating, and accessing ICME resources. Recommendation 5: Federal agencies should direct Small Business Innova- tion Research (SBIR) and Small Business Technology Transfer (STTR) fund- ing to support the establishment of ICME-based small businesses. 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 Networking and Information Technology Research and Development initiative to set forth a strategy for ICME interagency coordination, includ- ing promoting access to data and tools from federally funded research. 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. Recommendation 8: The University Materials Council (UMC), with sup- port from materials professional societies and the National Science Founda- tion, should develop a model for incorporating ICME modules into a broad spectrum of materials science and engineering courses. The effectiveness of these additions to the undergraduate curriculum should be assessed using Accreditation Board for Engineering and Technology, Inc., criteria. 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. • Provide continuing education in ICME. In the long term—that is, 10-20 years—as a result of coordination and tar- geted investment by stakeholders in the critical elements of ICME, the report looks to the following transformational vision to be realized: ICME will become a critical element for maintaining the competitiveness of the U.S. manufacturing base. To enable the rapid design and optimization of new materials, manufactur- ing processes, and products, ICME practitioners—a broad spectrum of scientists, engineers, and manufacturers—will have open access to a curated ICME cyber- infrastructure, including libraries of databases, tools, and models. All researchers 

Summary  and workers in materials and manufacturing will benefit from ICME. Even 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 translation to innovative engineering products more straightforward. ICME will have reduced the materials development cycle from today’s 10-20 years to 2 or 3 years. And graduating materials science and engineering students will be employed and operate in a multidisciplinary and computationally rich engineer- ing environment.