The Next-Generation Materials Measurements, Modeling, and Simulation area represents a well-recognized core area of NIST. Long known for developing the latest advancements in materials instrumentation and measurements, NIST also has developed several new theories and models that are informed and validated by its experimental capabilities. It is these models, measurements, databases, and standards that enable the use of new materials in industrial applications.
During the panel’s on-site review, presentations in this topic area were focused primarily on the role of NIST in the Materials Genome Initiative (MGI), on examples in micromagnetics, and on chemical and biochemical reference data. The presentations also included discussion of the role of NIST in establishing data standards, terminology, and other infrastructure needed for effective materials databases. The review included tours of two laboratories: the Center for Automotive Lightweighting and the Virtual Measurement and Analysis Laboratory.
This chapter first addresses the technical merit and scientific caliber of the activities in the Next-Generation Materials Measurements, Modeling, and Simulation area reviewed by the panel. It then discusses the efficacy of NIST’s engagement with outside stakeholders, followed by comments on program coordination and cohesion across NIST. Recommendations are presented in the final section.
The scientists and engineers at NIST are among the very best at the national laboratories. A number of awards have been received and a number of highly regarded publications have been achieved by these researchers, and the quality of the researchers’ responses to questions from panel members during the review was impressive. These researchers are leaders in their fields and equal to the best academics at leading universities or the best scientists at industrial laboratories worldwide. As with many research institutions, such expertise in some areas can be dependent on an individual scientist who has built up a wealth of knowledge and experimental capabilities over many years. Higher-level managers are aware of this challenge, and a key crosscutting theme in this area is the importance of continuing to enhance connections within NIST and across other research institutions and stakeholders to support knowledge transfer and impact.
Data Quality, Databases, and Models
As it pertains specifically to the topic of Next-Generation Materials, NIST continues to be a leading organization, where the accuracy and validity of data are the benchmark for other industries, and its scope, depth, and quality are among the best in the world. NIST’s high technical caliber is based on fundamental use of first-principles modeling, the use of state-of-the-art modeling tools and analytical equipment, and expert staff conducting the experimental
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4 Next-Generation Materials Measurements, Modeling, and Simulation INTRODUCTION The Next-Generation Materials Measurements, Modeling, and Simulation area represents a well-recognized core area of NIST. Long known for developing the latest advancements in materials instrumentation and measurements, NIST also has developed several new theories and models that are informed and validated by its experimental capabilities. It is these models, measurements, databases, and standards that enable the use of new materials in industrial applications. During the panel's on-site review, presentations in this topic area were focused primarily on the role of NIST in the Materials Genome Initiative (MGI), on examples in micromagnetics, and on chemical and biochemical reference data. The presentations also included discussion of the role of NIST in establishing data standards, terminology, and other infrastructure needed for effective materials databases. The review included tours of two laboratories: the Center for Automotive Lightweighting and the Virtual Measurement and Analysis Laboratory. This chapter first addresses the technical merit and scientific caliber of the activities in the Next-Generation Materials Measurements, Modeling, and Simulation area reviewed by the panel. It then discusses the efficacy of NIST's engagement with outside stakeholders, followed by comments on program coordination and cohesion across NIST. Recommendations are presented in the final section. TECHNICAL MERIT AND SCIENTIFIC CALIBER The scientists and engineers at NIST are among the very best at the national laboratories. A number of awards have been received and a number of highly regarded publications have been achieved by these researchers, and the quality of the researchers' responses to questions from panel members during the review was impressive. These researchers are leaders in their fields and equal to the best academics at leading universities or the best scientists at industrial laboratories worldwide. As with many research institutions, such expertise in some areas can be dependent on an individual scientist who has built up a wealth of knowledge and experimental capabilities over many years. Higher-level managers are aware of this challenge, and a key crosscutting theme in this area is the importance of continuing to enhance connections within NIST and across other research institutions and stakeholders to support knowledge transfer and impact. Data Quality, Databases, and Models As it pertains specifically to the topic of Next-Generation Materials, NIST continues to be a leading organization, where the accuracy and validity of data are the benchmark for other industries, and its scope, depth, and quality are among the best in the world. NIST's high technical caliber is based on fundamental use of first-principles modeling, the use of state-of-the- art modeling tools and analytical equipment, and expert staff conducting the experimental 27
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modeling studies. Entrenched in the development of these tools are critically derived and/or critically reviewed data sets used to develop and calibrate models to enable accurate prediction of a material's physical properties. With increasing ability to modify materials at the nano- and microscale, the need for next-generation materials databases is critical for industry adoption. In the design of a next- generation materials database, strong consideration should be given to fully understanding the queries that will be made against the database. This is also a dynamical issue in the sense that query response time is an important requirement. For instance, the Chemical and Biochemical Reference Dataset is much acclaimed due to its accuracy and completeness but it is implemented in an object-oriented database that makes it difficult to search across substructures. In addition to measuring physical science data that are critical to the successful application of advanced materials and process models and simulations, NIST has undertaken the task of developing a database that would provide for the ready retrieval and updating of the data. This task has several challenges, which include the following: (1) the database can be quite large and heterogeneous, containing not only physical property data but associated metadata, such as microstructure photomicrographs, specification of testing parameters, and results of a simulation; (2) the same material is often given many different names, which presents an ontology challenge and the need to compile a thesaurus of synonyms; and (3) the database should implement a data model that is flexible and readily extensible in order to accommodate new data and legacy data that are stored in a variety of different database types. In addition to its own modeling tools and generation of data, NIST could build on its connections to both industrial research laboratories and academic institutions as a means to supplement its measurements and the development of next-generation modeling tools. As data accessibility faces fewer technical barriers (e.g., utilizing cloud computing and big-data advances), databases could be designed to allow many input sources but would also require oversight to ensure consistency, completeness, and quality control. NIST has an important role to play in establishing the infrastructure for such databases and model dissemination, and in quality control. Considering the current portfolio of materials characterization techniques now in use, it is apparent that physical property data--ranging from interatomic potential measurements, to detailed thermodynamic and kinetic models of diffusion, to precipitation modeling of complex alloy systems--are all under various stages of development and use. This critically important and unique collection of capabilities is the foundation for supporting future manufacturing initiatives, in which detailed constitutive models can link the computational materials, computational mechanics, and computational manufacturing models needed to derive materials by design and drive materials reinvention. As is to be expected technologically, there is overlap between the areas of materials and manufacturing. With respect to the development of advanced manufacturing tools, the opportunity exists within NIST to collaborate with industrial manufacturing research, in which focused deliveries of the constitutive materials and mechanics models are key elements of next- generation computational manufacturing models. The key to the success of these NIST manufacturing programs is to move into new domains, in which manufacturing addresses the needs that include advances in stamping, casting, forging, and injection molding, and services the needs of the transportation industry, including automotive, aerospace, and rail, as well as infrastructure rebuilding and construction industries. 28
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In summary: The Next-Generation Materials program merits a high rating for technical expertise and scientific caliber in the areas of first principles, computation, and materials characterization. The program is an excellent source of fundamental information and a potential repository and gatekeeper of scientific data from multiple sources in support of the large-scale Materials Genome Initiative. The program is uniquely positioned to help co-develop constitutive models with links to industry and academia, targeting specific materials attributes derived through material reinvention. The program would benefit by expanding into the development of computational mechanics and computational manufacturing, and by continuing to enhance the program's communication and partnership with industry in order to identify critical technical needs and challenges. NIST ENGAGEMENT WITH OUTSIDE STAKEHOLDERS Standards and Measurements Mission Over the past 20 years, NIST has continued to advance its standards and measurements mission. Developing the basis for standards is an essential service that NIST provides to the country. As globalization across industries continues, industrial, academic, and national laboratories are collaborating and developing new materials and manufacturing processes on a global scale. NIST could position itself to interface with other international standards agencies to consolidate and simplify the many standards that exist. Such an initiative has the potential to control the substandard materials and associated products developed and sold by economically less developed countries. Mission and Criteria for Selection of Research Topics In all of the presentations made during the review, NIST scientists emphasized their clear understanding of their role as a measurement laboratory, and they spelled out in great detail the processes that they use to identify the technical agendas that they represented. NIST also provided the panel with a more comprehensive summary of the materials systems being studied and the manufacturing sectors being addressed, as well as a concise description of its internal criteria for funding decisions. The criteria are very sound, and NIST is currently covering seven main manufacturing sectors: (1) Materials for Electronics, (2) Biomanufacturing, (3) Energy Materials, (4) Automotive and Transportation, (5) Structural Materials, (6) Nanomaterials, and (7) Specialty Chemicals and Materials. The Material Measurement Laboratory's "5+1" criteria for the selection and continuation of projects are as follows: 1. Magnitude and immediacy of industrial and/or National Need 2. Match to mission MML is responsible to meet customer needs for measurements, standards, and 29
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data in the areas broadly encompassed by chemistry, materials and the biosciences 3. Contribution from MML is needed and will make a difference MML contribution is unique and critical for success 4. The nature and size of the impact of MML's contribution... The measure of anticipated impact on stakeholders relative to investment is evaluated, including anticipated impacts on quality of life 5. MML can provide a timely and high quality response +1. Scientific and/or technological opportunity Emerging scientific and technological advances present an opportunity that warrants investigation by MM.7 The review could not address in detail each of the seven main materials systems and manufacturing sectors. However, the examples provided by NIST represented multiple paths by which projects were initiated--for example, initiated by industry, by joint NIST-industry discussion, and by enthusiasm on the part of the technical community--and for the most part, they were consistent with the stated criteria in terms of the match to mission and focused technical contribution. Less detail was provided with respect to NIST's role within the larger landscape of what other groups were doing. One good example is the Micromagnetics research effort. In this program, a simulation tool has been developed that facilitates elucidation and exploration of the underlying physics, allowing many different magnetic storage schemes to be quickly evaluated. The impact to the data storage industry has been quite significant, aided by an active user group and the use of realistic challenge problems to validate the simulation tool. NIST's long-standing success in this area also raises the question about the natural sunsetting of projects--that is, how much further work at NIST would be beneficial versus focusing NIST resources on newer opportunities identified by the data storage industry given emerging data storage technologies. In many instances, project or program initiation has involved industry input through organized workshops. However, in the case of the very specific area of the Materials Genome Initiative, this multiagency program is in the early stages, and it is not clear if the program is currently being constructed with sufficient industry input. This technical area has a long history. NIST has been involved in several ways during that history, and as a consequence, the program, as stated, does seem to be generally on target. In fact, based on its experience and history, NIST has much support in the community to play a central role in data management for this program. However, many subtle issues were discussed with regard to handling the vast array of materials data involved, and NIST recognizes that it does not yet have good answers to these questions. In particular, the issues of how to handle proprietary data and how to share results of the output database are still being addressed. A targeted workshop on handling data should be convened with industry and other stakeholders.8 7 Source: Provided by staff of the NIST Material Measurement Laboratory. 8 NIST, in collaboration with the National Science Foundation Center for Hybrid Multicore Productivity Research, convened a Big Data Workshop on June 13-14, 2012 (http://www.nist.gov/itl/ssd/is/big-data.cfm), that starts to address some of the questions of how to handle large data sets, security, and other important factors. The panel believes that a workshop specifically targeted at the data challenges for the Materials Genome Initiative is still needed. 30
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The Role of NIST in Multiagency Programs A stated goal of NIST is to identify areas in which the agency can have the greatest impact, rather than just "jumping on the latest bandwagon" or spending limited resources in overlapping areas pursued by others with more resources. One example is in nanotechnology, an area in which the National Nanotechnology Initiative, a 26-agency program, has had investments totaling $18 billion since its inception in 2001 through FY 2013. An important area that NIST has identified for emphasis is its role in characterizing nanoparticles to contribute to a greater understanding of environmental, health, and safety issues and in developing in-line nanoscale sensing and measurement capabilities for nanomanufacturing. The presentations for the panel gave a limited example of NIST's efforts in this area. NIST leads the Nanotechnology Signature Initiative "Sustainable Nanomanufacturing," and it was a significant contributor in the development of the 2011 NNI EHS research strategy. NIST is encouraged to continue to take a visible role in the coordination of such appropriate multiagency collaborations. It is clear that some of what was reviewed in the Next-Generation Materials Measurements, Modeling, and Simulation area can properly be characterized as programs, although much of what was reviewed was instead an aggregate of various projects that could be identified as having some relation to manufacturing. NIST should take the next steps required to characterize its internal program organization and management. While such an effort may or may not lead to changes of emphasis within the programs, it may facilitate two critical issues that were not well addressed in the presentations on much of the effort reviewed: (1) explaining the strategic decisions behind the chosen focus (Note: Stated criteria were provided after the on-site review.), primarily with respect to the areas in which many groups are working in the same broad field, and ensuring that NIST's role and contributions are fully recognized by the external community; and (2) identifying metrics to be used to judge progress toward stated goals. In describing their role in the MGI, the speakers had the benefit of the highlights of the excellent multiagency efforts that went into defining the MGI and were able to identify the clear role that NIST plays on this national stage. In other program areas, however, it was not as well articulated as to why NIST was engaged, why these areas of engagement were selected, and what role NIST has with respect to others in the field. Some of the follow-up discussion explained that the programs had different initiators--some were defined by specific industry request, whereas others were identified by NIST staff based on their understanding of current technical advances and needs. Connections to Industry and Federally Funded Research Laboratories A healthy collaboration exists between NIST and industry. A strong point to note is that most of the projects should be market-driven rather than based on technology push. Also, key NIST researchers in manufacturing areas should visit several manufacturing facilities each year in order to broaden their understanding of the realities of the commercial manufacturing environment. NIST should define the research projects, but it can do this best by direct observation of the challenges facing industry and by helping to transfer knowledge across industries. This approach is clearly in line with the current administration's policy to develop scientific initiatives to strengthen the economic and intellectual security of the United States. Relative to materials characterization, modeling, and simulation, existing programs have loose ties to the needs of the industry, but there is a huge potential for expanding or redirecting materials characterization measurements to specific materials systems. One excellent example is the NIST Center for Automotive Lightweighting. This existing, strong collaborative effort 31
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underway with the United States Council for Automotive Research, the United States Advanced Materials Partnership, and Federally Funded Research Laboratories (FFRLs) in the characterization of advanced high-strength steels and aluminum alloy sheet is the foundation and benchmark for further collaborative efforts. The willingness of the Center for Automotive Lightweighting to work on technical problems targeting lightweight materials systems for both the aerospace and automotive industries is impressive and is seen as being proactive with respect to industry needs. Some extraordinary examples of unique measurement capabilities in the metal-forming area were presented. The collaboration included materials and manufacturing experts from automotive companies, as well as experts from the steel industry and academic institutions. Consequently, the NIST center staff well understood the need to be able to design complex geometric car-body shapes with minimal iteration of sheet-metal-forming die configurations. As a result, the staff designed unique laboratory equipment to measure the true biaxial behavior of automotive sheet materials, directly supporting the development of sheet-metal formability constitutive laws. The end result will be much improved accuracy in predicting micromechanical properties and sheet- metal response to complex die-forming operations, saving both time and money. (Additional efforts targeting Gamma/Gamma-prime superalloys for high-temperature applications are underway in the Metallurgy Division of the MML.) This program is well planned, heavily coordinated with industrial needs, and without a doubt capable of providing singular assistance to U.S.-based companies participating with NIST in developing the test methodologies and standards that will transform the metal-forming business. Such efforts in continuous improvements to maintain top-quality manufacturing research, to ensure standardized materials measurements, and to create next-generation manufacturing processes can be measured, repeated, and implemented at various production volumes from aerospace to high-volume automotive production. The panel's tour of the Virtual Measurement and Analysis Laboratory included an example of a highly sophisticated supercomputer effort that is producing exciting results in predicting shear and particle-particle interactions in concrete (this is a collaborative effort between the ITL, MML, and EL). In contrast to the example above of the Center for Automotive Lightweighting, this team does not seem to have a clear picture of how to bring the new information to the actual users in the building and construction community. The visualization of data can provide significant insight into physical phenomena, beyond that obtainable through an analysis of the data themselves. The research in the Virtual Measurement and Analysis Laboratory on the flow of suspensions is being done for the building and construction industry to provide insight into how aggregate size in concrete mixtures affects the ability of the concrete to be pumped into molds at the job site. The three-dimensional data visualization techniques developed by this laboratory present dramatic evidence of the critical role that aggregate morphology and size distribution play in the flow of concrete, and these techniques will lead to improved concrete standards. Despite the potential, however, it was not clear from the presentation whether the topic of flow of suspensions was suggested as a top priority for the industry and whether the industry-NIST communication was strong enough that industry understood how the results could be used to improve their materials and processes. Other fields could also benefit from this unique and powerful data-visualization technique. It would be directly extensible to improve the understanding of other flow-of- suspension problems, such as how nanoparticles flow during the injection molding of a nanoplastic, or how a dislocation moves through and interacts with a nanoparticle in a nano- reinforced metallic system. 32
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Continuing to Enhance Other Connections The NIST postdoctoral and visiting scientist programs are a significant mechanism of renewal and outreach for the permanent NIST staff in the area of Next-Generation Materials Measurements, Modeling, and Simulation, and should be continued or preferably even strengthened. NIST actively hosts visiting researchers who provide complementary expertise and longer-term collaborations that not only strengthen NIST's relationship with academia and industrial research, but they also expose resident staff to the new ideas and technical opportunities at these institutions and in the broader technical community. To summarize, the examples viewed demonstrated the strength of the NIST Next- Generation Materials program. It is particularly impressive in cases in which collaborative efforts are in place with industrial and academic consortia and FFRLs, such as the work on sheet- metal formability and materials characterization. There is great potential for expanding efforts to link first-principles materials models into constitutive models for casting, extruding, and forging metal systems, and to injection and compression molding of complex polymeric systems. These are used across multiple industries and can have significant impact in strengthening the competitiveness of U.S. manufacturing. NIST is also well qualified to expand in the development of first-principles modeling of polymeric, elastomeric, and thermoset composite materials systems, with complementary constitutive models linking fundamental mold flow models with injection molding models of plastic flow. Metrics NIST's varied accomplishments in manufacturing research are impressive from several perspectives. The publications and the awards received by NIST researchers are always impressive. NIST's industry collaborators, as can be expected, are even more impressed by the reduction in development time and risk that they can attribute to NIST assistance. Impact metrics can also include NIST's role as a leader in aspects of multiagency programs that support NIST's mission. A key challenge is the identification of intermediate metrics to help judge whether progress is being made at a sufficient rate. Clearly, the creation of widely used standards (e.g., hardness) and databases (e.g., the Chemical and Biochemical Reference Dataset) serves as an outstanding example of the impact of NIST's efforts. But such contributions (and related metrics) often require a number of years before they can truly be appreciated. Therefore, NIST also needs intermediate status checks with academic and industrial collaborators to recognize if it is on the right path. One suggestion is for NIST to track both external contributions to, and users of, databases and models that are in development. This means that NIST researchers also would be responsible for publicizing and promoting their programs. PROGRAM COORDINATION AND COHESION Positive Impact of Reorganization The panel considers it encouraging to find the close relationships developing between the materials research staff and the chemistry staff. Collaboration with the ITL is strong and has been significant for years. Collaboration with the researchers who run the ThermoData enterprise in chemistry is well underway and a clear indication that the reorganization of the laboratories 33
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2 years ago is having a positive impact through enhanced collaboration. It is anticipated that further benefits of the reorganization will continue to emerge. Breadth of Responsibility One of the greatest challenges for the NIST Next-Generation Materials Measurements, Modeling, and Simulation program is covering the entire intellectual space of materials used in all manufacturing industries. Certainly the panel's review could not address all of the relevant programs at NIST in the time available; it was more important to ensure that the quality of what is done remains high rather than to cover all areas. Generally, NIST management has done an excellent job in starting to define programs that relate to U.S. manufacturing sectors, from high- volume automotive and infrastructure needs to high-value aerospace and electronics industries. Of course, at the foundation for all of these is the metrology focus in which NIST has been a clear leader for decades. Coordination of the Next-Generation Materials program represents an opportunity to develop synergistic research efforts; it is noted that today some groups still appear to be working independently of one another. Elements of fundamental first-principles materials characterization, nanoscale materials development, and smart nanoscale process development can be found in the development of key materials systems. A few examples of such nanoengineered surfaces include the following: low-cost, high-volume, infrared thin-film reflective coatings for glass; engineered thin-film-based lithium-ion batteries scalable for high- volume manufacturing; unique organometallic surfaces to control corrosion, adhesion, and friction; and thermal electric devices with high ZT and non-rate-limiting interfaces. RECOMMENDATIONS The recommendations for the Next-Generation Materials Measurements, Modeling, and Simulation area are as follows: 1. As NIST continues its healthy collaboration with industry, its increasing focus on advanced manufacturing should proceed with additional recognition of industrial needs. Most of the projects in the area of Next-Generation Materials Measurements, Modeling, and Simulation should be market-driven, that is, based on market pull rather than on technology push. In establishing its technical portfolio, NIST should continue to seek strong partnerships with industrial consortia when these exist. 2. In establishing its technical portfolio in the area of Next-Generation Materials Measurements, Modeling, and Simulation, NIST should continue to seek strong partnerships with industrial consortia when these exist. 3. NIST's key manufacturing researchers should visit several manufacturing facilities each year in order to broaden their understanding of the real-world manufacturing environment. 4. NIST should define the research projects in the Next-Generation Materials Measurements, Modeling, and Simulation area, and it should do this by direct understanding of the challenges facing industry and by helping to transfer knowledge across industries. 34
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5. NIST should maintain regular communications and interactions with industry to facilitate faster knowledge and technology transfer. 6. NIST should take advantage of the opportunity to play an important role in the multiagency Materials Genome Initiative as the potential repository and gatekeeper of scientific data from multiple sources. In the design of a next-generation materials database, strong consideration should be given to seeking a full understanding of the queries that will be made against the database so that suitable accuracy and dynamic performance can be obtained. A targeted workshop on handling data should be convened with industry and other stakeholders. 7. In line with its role in external programs involving the characterization of nanoparticles for achieving a greater understanding of environmental, health, and safety issues and development of in-line nanoscale sensing and measurement capabilities, NIST should continue to take a visible role in the coordination of related external efforts in this area within the scope of its Next-Generation Materials Measurements, Modeling, and Simulation work. 8. NIST and its industry partners should identify metrics to assess the benefits that industries have received in terms of development acceleration and risk reduction attributable to their interaction with NIST in the area of Next-Generation Materials Measurements, Modeling, and Simulation. 9. NIST should take the next steps required to continue integrated coordination of its internal program organization and management. The success of the collaboration between the materials, chemistry, and information technology researchers should be considered as a model for the similar integration of other groups. 10. In addition to facilitating cross-NIST collaboration in the area of Next-Generation Materials Measurements, Modeling, and Simulation, NIST should continue to strengthen partnerships with other research institutions and industry. The NIST postdoctoral and visiting researcher programs in these areas should be continued or perhaps even strengthened as a significant source of renewal and outreach for the permanent staff at NIST. 35