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Metallurgy Division

SUMMARY

The mission of the Metallurgy Division is to promote U.S. innovation and industrial competitiveness in the development and use of materials by advancing measurement science, standards, and technology of metals-based systems, in ways that enhance economic security and improve our quality of life. The division is organized into four groups: Thin Film and Nanostructure Processing, Magnetic Materials, Materials Performance, and Thermodynamics and Kinetics.

As of the end of FY 2009 (September 2009), the division technical staff included 31 permanent technical staff (includes 2 NIST fellows), 6 NRC postdoctoral associates, and 4 term employees/students. In addition, there were 5 administrative support staff and 44.4 associates. The associates category includes contractors, foreign guest researchers, and guest workers from universities and industry (see footnote 1). The total budget for the division in FY 2009 was $13.5 million, with $630,000 coming from other agencies.

There are 17 active projects in this division. The panel reviewed 9 projects in detail through presentations by research staff and 8 more projects generally, through overviews by the group leaders. All of the projects appeared to be very thoughtful, well executed, and targeted to further the MSEL and NIST missions.

This is a division with high morale and enthusiasm for the work, supported by effective technical leadership. The division’s technical capability is outstanding. The division is well equipped and has good facilities as a result of recent capital investments using ARRA and internal NIST funding. The division consistently develops clever, unique measurement science through equipment design and modeling.

The division has strong cross-division, cross-MSEL, and external collaborations. The technical staff is internally and externally recognized for its capabilities and excellent output.

TECHNICAL MERIT RELATIVE TO STATE OF THE ART

The quality of research in the Metallurgy Division is comparable to the best in this field worldwide. This is evidenced through the number of citations for its publications, the recognition of its staff, and requests for involvement by outside organizations such as the Defense Advanced Research Projects Agency (DARPA; see details in the group reports below).

In the period since March 2008, the division has published 123 archival journal articles, 22 conference proceedings, and 10 book chapters. In addition to numerous contributed presentations, division staff gave a total of 132 invited talks at conferences, universities, other agencies, and industrial sites. In 2008-2009, eight invention disclosures were filed, and one patent was awarded.



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4 Metallurgy Division SUMMARY The mission of the Metallurgy Division is to promote U.S. innovation and industrial competitiveness in the development and use of materials by advancing measurement science, standards, and technology of metals-based systems, in ways that enhance economic security and improve our quality of life. The division is organized into four groups: Thin Film and Nanostructure Processing, Magnetic Materials, Materials Performance, and Thermodynamics and Kinetics. As of the end of FY 2009 (September 2009), the division technical staff included 31 permanent technical staff (includes 2 NIST fellows), 6 NRC postdoctoral associates, and 4 term employees/students. In addition, there were 5 administrative support staff and 44.4 associates. The associates category includes contractors, foreign guest researchers, and guest workers from universities and industry (see footnote 1). The total budget for the division in FY 2009 was $13.5 million, with $630,000 coming from other agencies. There are 17 active projects in this division. The panel reviewed 9 projects in detail through presentations by research staff and 8 more projects generally, through overviews by the group leaders. All of the projects appeared to be very thoughtful, well executed, and targeted to further the MSEL and NIST missions. This is a division with high morale and enthusiasm for the work, supported by effective technical leadership. The division’s technical capability is outstanding. The division is well equipped and has good facilities as a result of recent capital investments using ARRA and internal NIST funding. The division consistently develops clever, unique measurement science through equipment design and modeling. The division has strong cross-division, cross-MSEL, and external collaborations. The technical staff is internally and externally recognized for its capabilities and excellent output. TECHNICAL MERIT RELATIVE TO STATE OF THE ART The quality of research in the Metallurgy Division is comparable to the best in this field worldwide. This is evidenced through the number of citations for its publications, the recognition of its staff, and requests for involvement by outside organizations such as the Defense Advanced Research Projects Agency (DARPA; see details in the group reports below). In the period since March 2008, the division has published 123 archival journal articles, 22 conference proceedings, and 10 book chapters. In addition to numerous contributed presentations, division staff gave a total of 132 invited talks at conferences, universities, other agencies, and industrial sites. In 2008-2009, eight invention disclosures were filed, and one patent was awarded. 26

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The staff have received numerous awards for technical excellence and recognition of leadership over the past 2 years. Three members were elected fellows of the Electrochemical Society, one a fellow of ASTM International (formerly known as the American Society for Testing and Materials), and one a fellow of the American Association for the Advancement of Science. Staff also won Department of Commerce Silver and Bronze Awards, and one recent division retiree was selected for the very prestigious NIST Portrait Gallery. There were two Best Paper awards and the SPIE Nanoengineering Pioneer Award. Finally, one staff member was made an honorary member of the Indian Institute of Metals—an honor limited to 60 members worldwide at any given time—and elected president of the International Organization of Materials, Metals, and Minerals Societies. ADEQUACY OF BUDGETS, FACILITIES, AND HUMAN RESOURCES Staffing in the Metallurgy Division has been quite stable over the past several years, with some retirements or other departures from the division and a few hires in high-priority areas. This stability has been enabled by a significant (approximately 24 percent) increase in overall funding over the past 5 years, which kept pace with rising costs. Over the past 2 years, the division has made significant investments in capital equipment that have brought it to standards that are among the best in the world. (See details in the group reports below.) The past 2 years have seen substantial increases in investment in capital equipment. In FY 2008, the division invested heavily in a $2.5 million state-of-the-art transmission electron microscope (TEM), with unique features allowing three-dimensional compositional imaging at the nanoscale; Lorentz microscopy; and electron holography. In FY 2009, the division used $2 million in ARRA funds, plus another $0.5 million in laboratory funds, to augment the mechanical test facility, providing unique capabilities to the division in high-strain-rate metrology and measurements targeting the automotive and other industries reliant on metal forming. Other strong facilities in the division include nanomaterials fabrication (semiconductor nanowires, magnetic and other thin films, and electrodeposition), a superb magnetic characterization facility, and the Hardness Laboratory, among others. Data on division budgets for the individual projects reviewed within each group are given below. In all cases, there are substantial collaborations with other divisions (or operating units) at NIST; thus the entire NIST effort may be significantly larger. The division leads in the development and application of computational materials science at NIST and the use of the World Wide Web for information dissemination and collaboration. ACHIEVEMENT OF OBJECTIVES AND DESIRED IMPACT The Metallurgy Division is a very high quality research organization in measurement science. It has several unique equipment capabilities and a technical staff that is among the best in the world and that is fully aligned with NIST’s mission. Major contributions are being made to issues involving national security and competitiveness in the automotive, magnetics, and aerospace industries. 27

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TECHNICAL PROGRAM REVIEW Thin Film and Nanostructure Processing Group The mission of the Thin Film and Nanostructure Processing Group is to develop metrology needed for processing and characterization of materials at dimensions where internal and external interfaces substantially impact their properties. At the end of FY 2009, this group included 10 permanent technical staff, 2 NRC postdoctoral researchers, and 2 administrative support staff. Fourteen associates provided significant contributions to the research program. The group budget was approximately $3.8 million. Special Facilities and Capabilities Specialized capabilities and facilities of the group include the following:  A suite of semiconductor nanowire test structures, fabrication, and measurement capabilities (including structural, compositional, electrical, and optical) for electronic, photonic, and sensor applications;  A suite of measurement capabilities for the high-throughput and high- accuracy evaluation of the capacity, charging/discharging kinetics, and structural characteristics of hydrogen storage materials. These methods, developed in Metallurgy, are calibrated with prompt gamma activation analysis (the only direct measurement of hydrogen content) at the reactor;  A wafer-curvature system enabling in situ measurement of stress evolution associated with adsorption of additives and growth and reaction of thin films in electrolytes with sub-monolayer resolution during electrochemical processing;  Scanning tunneling microscope (STM) imaging of the surfactant phases responsible for superconformal film growth with measurements performed at additive concentrations and potentials directly relevant to industrial copper metallization processes used in the microelectronics industry; and  Multispectral, integrated instrumentation to measure and characterize structure, composition, and properties bridging the microscopic down to the atomic length scales (microscopy). Technical Program Review, Findings, and Recommendations There is strong evidence of focus and excitement in the Thin Film and Nanostructure Processing Group, encouraged through very dynamic technical leadership. Regarding the impact being made in the country and indeed worldwide, there is ample evidence through the number of the publications and some hints through one measure of their citation history that they may be having impact. Numbers of publications of the senior members, as found in the ISI Web of Knowledge, were largely between 50 and 100 authored or coauthored papers in quality peer-reviewed journals (though the time frame for these accumulations was not analyzed). One measure of impact is the 28

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h-index—the number of papers that have been cited at least that many times. This criterion for the senior staff was comparable to what is typically found in top-ranked universities—about 20 to 30. A few of the papers were cited several hundred times, suggesting possibly broad utilization by other researchers. This indicator should be considered alongside other metrics to help determine its validity. This group has activities in the following areas:  Electrochemical processes;  Mechanics and thermodynamics of nanoscale systems;  Electrical, optical, and sensing properties of nanowires and nanowire devices; and  Electron microscopy and crystallography. While interesting and important work is being done in all of these areas, two relatively new projects, begun since the previous MSEL review, are described here. Characterization of 3D Photovoltaics Project The Characterization of 3D Photovoltaics project is a new program with an expected duration of 5 years and a budget of about $1.2 million per year. The goal is to develop measurements and platforms for evaluating the impact of three-dimensional nanoscale patterning in third-generation photovoltaic materials and devices. All capabilities in fabrication, measurement, and modeling are new. Key facilities include three-dimensional device fabrication capabilities with lithographic patterning and electrodeposition, solgel, sputtering, and other deposition techniques. Also available are microstructural characterization capabilities including x-ray diffraction, scanning electron microscope (SEM) and TEM imaging of materials microstructures and device geometries, as well as standard optical properties characterization tools. Some of the accomplishments from this new project include the establishment of microscale electrode patterning capability and the development of the required materials processing capabilities. Good progress has been made in the development of modeling programs for drift-diffusion models for three-dimensional geometries using the FiPy program (an object-oriented, partial differential equation solver, written in Python) developed in the group. A major accomplishment is the fabrication of cadmium telluride (CdTe) homojunction and CdTe-based heterojunction devices together with the modeling of these devices. Hydrogen Storage Project The objective of the 6-year, $6.1 million Hydrogen Storage project is to develop the metrologies necessary for the rapid, high-throughput measurement of the hydrogen content of novel materials proposed for hydrogen storage and for electrodes in nickel- metal hydride (Ni-MH) batteries. The facilities for this work include state-of-the-art thin-film fabrication and infrared, Raman, and pressure-composition-termperature measurement capabilities; and measurement capabilities for the evaluation of the thermodynamics, kinetics, and 29

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structural characteristics of hydrogen storage materials. These methods, developed in the Metallurgy Division, are calibrated with gamma activation analysis at the reactor. Combining spectroscopic and hydrogen content measurements provides insight into the mechanisms of hydrogenation processes. To date, the project has developed a new method to measure the kinetics of hydride growth, which utilizes infrared imaging and wedge-shaped configuration of films. Also, it has produced an energy-dispersive x-ray spectroscopy/scanning electron microscope (EDS/SEM), TEM phase diagram study of multiphase, multicomponent alloys for a new generation of negative electrodes for Ni-MH batteries. Findings and Recommendations The panel’s findings and recommendations for the Thin Film and Nanostructure Processing Group are as follows: Finding: The Characterization of 3D Photovoltaics project to support next- generation photovolatics is off to a good start with capable management and research personnel. Finding: The Hydrogen Storage project is well organized, led by very capable professionals, and shows excellent promise for major success in the future. Recommendations: For both projects—the Characterization of 3D Photovoltaics project and the Hydrogen Storage project—no changes are recommended. They should continue along the same trajectory. Magnetic Materials Group The mission of the Magnetic Materials Group is to develop magnetic measurement science, standards, and technology needed by U.S. industry to apply materials and components in the magnetic applications of magnetic storage, magnetic sensors, transformer and automotive magnets, and health applications. At the end of FY 2009, this group included 5 permanent technical staff, 2 NRC postdoctoral researchers, and 10.9 associates (see footnote 1). The budget was approximately $2.2 million. Special Facilities and Capabilities The Magnetic Engineering Research Facility has the most diagnostic tools attached to the thin-film deposition system of any in the world, which allows the in situ determination of what is happening during the growth of the films. Such measurement enables the manufacture of high-quality layered structures (including tunnel junctions) and the understanding of how their structure, chemistry, and morphology changes. The Magneto-optic Indicator Film equipment is unique, being capable of imaging magnetic domains in a ferromagnet (FM) in real time, while in the middle of an electromagnet. Most methods of domain imaging do not allow real-time measurement. 30

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It is useful even when the material of interest does not have a large magneto-optic Kerr effect (the only other method available for real-time observations). This tool has enabled the group to be the first to prove the predictions that a soft FM is forced to reverse by rotating its spins when next to a hard FM (the so-called exchange-spring FM, which is the basis for the Magnetic Materials Group’s DARPA project) and also to be the first to show that in a bi-layer couple of an antiferromagnet and a ferromagnet, the magnetization reversal of the FM does not occur by the same process when reversing back to its original configuration. This latter effect was quite a revelation, which has changed the thinking of people in magnetics community. A special TEM holder to enable electrical transport measurements while also enabling electron microscopy allows the measurement of electrical characteristics of the exact spot being imaged. Most electron microscopes cannot do this. Technical Program Review, Findings, and Recommendations Two projects were selected for review. Their descriptions follow. Magnetic Nanoparticle Metrology The 4-year, $2.2 million Magnetic Nanoparticle Metrology project is showing that nanoparticles need to be interacting with each other in order to heat effectively for hyperthermia treatments, and recent work has shown that magnetic torque measurements can provide the information that small angle neutron scattering (SANS) measurements do in distinguishing between different suspensions of magnetic nanoparticles. Biomedical applications of magnetic nanoparticles are expanding rapidly, with developments in academia and industry. The physical origin of these applications is not understood, and assumptions about them are often wrong (e.g., interparticle interactions). Measurement methods to characterize the basic properties of magnetic nanoparticle systems are still developing, as the conventional methods are often either wrong or incorrectly applied (e.g., blocking temperature). There is significant interest in this work from industry, academia, and government (Food and Drug Administration, National Institutes of Health, and others). Magnetic Tunnel Junctions for New Computer Memories This 4-year, $4 million Magnetic Tunnel Junctions for New Computer Memories project investigates metrology for the technology that may replace complementary metal- oxide-semiconductor (CMOS) technology after it can no longer maintain Moore’s law. Magnetic memory elements can be much smaller than CMOS, and they require 90 percent less power and heat. IBM and Intel, among other companies, have active programs in Spin Torque Transfer Magnetoresistive Random Access Memory (STT- MRAM). DARPA is funding this group to perform and interpret critical measurements. 31

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Finding and Recommendations The panel’s finding and recommendations for the Magnetic Materials Group are as follows: Finding: The Magnetic Materials Group has established world leadership in magnetic tunnel junction fabrication and characterization and is conducting forefront work on medical uses of magnetic nanoparticles. Recommendation: Planning should be started now for leadership change in the Magnetic Tunnel Junctions for New Computer Memories project, as retirements are anticipated. Recommendation: Consideration should be given to leveraging current competitive advantage by seeking additional external funds for the Magnetic Materials Group. Materials Performance Group The mission of the Materials Performance Group is the mechanical characterization at length scales from nanometers to tens of meters. At the end of FY 2009, this group was made up of 10 permanent technical staff, 1 NRC postdoctoral researcher, and 1 term employee/student; and 6.2 associates (see footnote 1) provided significant contributions to the research program. The group budget was approximately $4.1 million. Special Facilities and Capabilities Special facilities of the Materials Performance Group include the following:  The pulse-heated compression Kolsky bar (existing) and high-strain-rate, high-heating-rate conventional tensile Kolsky bar (purchased with ARRA funds, with delivery in early 2011) provide a well-equipped high-strain-rate test facility.  A Marciniak forming machine with full-field strain and x-ray stress measurement for sheet metal forming. Technical Program Review, Findings, and Recommendations The following subsections describe four activities selected for review. NIST Hardness Program The expected duration of the NIST Hardness Program is FY 2011–FY 2020, and the budget is approximately $400,000 per year. 32

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The objectives of this 9-year, $3.6 million program are to standardize and improve hardness measurement both domestically and abroad. This group continues to function in the forefront of hardness testing and measurement. It serves as the U.S. National Metrology Institute (NMI) for hardness, and as such is responsible for traceability in hardness measurements. This entity continues to produce SRMs, to revise calibration and test methods, and to serve as a technical point of contact for hardness test- related issues. Major accomplishments over the past 10 years have included a revision of the Rockwell C hardness scale in the United States to match international scales, and the development of a hardness standardizing laboratory. This group continues to do excellent work, even with reduced staffing. The staff member leading this project became a fellow of ASTM International. In the future, this group will lead revisions of International Organization for Standardization (ISO) standards on Rockwell hardness testing and ASTM standards for portable testers, and rapid indentation testing. It will also contribute to revising Rockwell and Brinell hardness test methods and, at the request of Instron, to updating calibration methods in accordance with test method standards (develop calibration laboratory accreditation). The objective of the nanoindentation study is to develop standard test methods and materials. Fundamentals of Deformation Project The new Innovation in Measurement Science award (through the NIST Director’s Innovation in Measurement Science Program) with the Ceramics Division to develop nanoindentation standards is timely and desperately needed in the science and engineering community. Under the umbrella of the Fundamentals of Deformation project, efforts were undertaken to quantify the stress fields beneath nanoindents at the Advanced Photon Source. These efforts ultimately led to the development of an x-ray measurement technique capable of probing the stresses inside individual dislocation cells. Mechanical Performance Under Extreme Conditions Project The objectives of this 9-year, $6 million project are to provide property data, metrology, and standard test methods for materials systems under extreme conditions for areas critical to manufacturing, homeland security, and energy infrastructure within the United States. The goals of the presented project are to develop new high-strain-rate measurement techniques and to provide more accurate and robust data for modeling material behavior under extreme conditions (e.g., manufacturing, transportation safety, law enforcement, fire, etc.). Research to develop National Institute of Justice (NIJ) standards for lead-jacketed bullets continued in FY 2009. This work was not presented in the project overview but is slated for presentation at two conferences in FY 2010. One project detailed during the division review team’s visit was a collaborative effort with the Naval Research Laboratory (NRL). The NRL goals called for the development of a biomimetic gel capable of simulating the human body under compressive loading caused by nearby blast waves. In support of this project, NIST researchers conducted a series of high-strain-rate tests to assess the viability of the material selected by the NRL. The distinctive physical 33

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characteristics of the biomimetic gels required the development of unique hardware and new three-dimensional digital image correlation techniques to allow good results to be collected and ultimately assessed by means of standard finite-element methods. Results collected by this group ultimately led to the conclusion that the material initially selected by the NRL did not accurately mimic the response of real tissues and was unsuitable for its purposes, prompting the NRL to consider a different material. Plans are in place to develop and acquire new capabilities to meet the needs of some of NIST’s core constituents (i.e., NIJ, NRL, the automotive industry). Currently, a new pulse-heated tension Kolsky bar is under development for high-strain-rate ductility and fracture studies. This effort was motivated directly by the U.S. automotive sector to evaluate the crashworthiness of prospective light alloys (e.g., magnesium alloys, transformation-induced plasticity [TRIP] steels, etc.). An important feature of this instrument is that it will allow data to be collected on sheet specimens. The current Kolsky bar setup is limited to compressive loading, which precludes the investigation of thin sheet material. The development of this instrumentation, which was made possible through MSEL funds, will be of immediate value to all end users of sheet materials. An intermediate-strain-rate servo-hydraulic test frame has been purchased using ARRA funds to allow for testing at intermediate strain rates. This acquisition will allow NIST scientists and engineers to collect high-quality data over all strain rates from quasi-static to very high Kolsky bar rates. This research group has continued to develop data that could not be generated elsewhere. As noted above, the level of technical merit is very high for this project. The test methods developed will be of significant importance to any sector, scientific or industrial, in which an understanding of high-strain-rate properties is needed. Thus the broader impacts of this work are great. This program is funded adequately in terms of infrastructure. Center for Metal Forming The expected duration of the Center for Metal Forming project is FY 1999–FY 2016, with a budget of approximately $850,000 per year. The objectives of this $12.7 million project are to develop measurement methodology, standards, and analysis necessary for the U.S. auto industry and base-metal suppliers to transition from a strain-based to stress-based design system for auto-body components, and to successfully transfer this technology to NIST customers in industry. This group has done an outstanding job in partnering with industries and universities to develop new measurements and data to assist the U.S. automotive industry and suppliers in developing and implementing advanced and lightweight materials. These data will ultimately lead to improved die designs, which will reduce die tryouts and new-model development costs. The center has initiated these efforts through its own diligent efforts, resulting in the formation of a strong, vital center with representation from industry, standards agencies, and universities. One exciting product of this effort is the development of a Marciniak geometry forming station with full-field strain and x-ray stress measurement during sheet-metal forming. This instrumentation, which is the only instrumentation of its kind, allowed NIST researchers to map the evolution of the tensile yield surface in advanced aluminum 34

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and steel. This instrumentation was noted by the panel that reviewed the laboratory in 2008. Since that time, the experimental techniques have been refined, and the experimental results have been complemented with crystal plasticity modeling using crystallographic textures, in association with researchers in the Department of Materials Science and Engineering at Carnegie Mellon University. An additional exciting observation was the first prediction of transformation potentials in TRIP steels, which showed that initial crystallographic textures play a significant role in the TRIP effect. This work, which was not highlighted in the presentation to the division review team but was discussed in some detail during the facility tour, represents a major advancement that will help propel TRIP steels into more widespread application areas. The work is truly crosscutting and has the potential to positively impact many technical areas beyond the automotive sector. Over the next 2 years, further extensions of this program are planned, including the development of a new crystal plasticity based constitutive law incorporating complex slip (with Carnegie Mellon University). Capital equipment acquisitions will include the development of an advanced multiaxial forming machine with x-ray in situ stress measurement and differential interference contrast strain measurement capabilities. This instrumentation, which was made possible through ARRA funds, will allow studies to be conducted on specimens with industrially relevant sizes. The Metallurgy Division is also noteworthy in that it has committed $600,000 in MSEL base funds to establish a new research project on Physical Infrastructure. Personnel committed to this project include 1 full-time permanent staff member, 2 part- time permanent staff members, and 1 guest researcher (2.5 full-time equivalent, FTE). This project will address experimentally and computationally critical issues related to the nation’s deteriorating highway infrastructure. Initial efforts, in collaboration with the Federal Highway Administration (FHWA), include the determination of limit states for steel gusset plates and to examine the performance of such components under extreme conditions (e.g., fire, corrosion, etc.). These studies have shown the FHWA safety guidelines to be appropriate for gusset plates and have suggested safety factors for steel gusset plates. Findings and Recommendations The panel’s findings and recommendations for the Materials Performance Group are as follows: Finding: In its work on steel and aluminum sheet, the Materials Performance Group has developed many, if not all, of the necessary components to provide Integrated Computational Materials Engineering capabilities for these systems. Such capabilities would be of significant interest to the automotive industry. The models developed for sheet forming also include predictions of postformed texture. The group envisions extending its expertise in sheet-metal forming to understanding the performance of sheet metal at high rate, appropriate to crashworthiness. Recommendation: These models for sheet forming should be linked with thermodynamic/kinetic-based microstructural evolution models developed by the 35

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Metallurgy Division’s Thermodynamics and Kinetics Group into models that can holistically integrate manufacturing effects (e.g., stamping) on microstructure and properties (e.g., high-strain-rate properties) and ultimately performance (e.g., crash). Finding: The NIST Hardness Program continues to serve as the National Metrology Institute for hardness in the United States. Through the Innovation in Measurement Science Program, a new initiative was begun to develop nanoindentation standards. Recommendation: The NIST Hardness Program should continue, with appropriate resources to allow for an expansion of the nanoindentation effort. Finding: The Mechanical Performance Under Extreme Conditions research group has continued to develop high-strain-rate data that could not be generated elsewhere. The test methods developed and the data are of significant importance to any scientific or industrial sector in which an understanding of high-strain-rate properties is needed. Finding: The Mechanical Performance Group has additional opportunities in two key areas: (1) the development of Web-based knowledge information dissemination mechanisms for its high-quality data and models, and (2) the combining of its models and data into ICME tools for steels and aluminum. Recommendation: Both of these efforts would be significantly aided by increased collaboration with the Thermodynamics and Kinetics Group. Recommendation: Additional staffing should be allocated to the mechanical performance project, including technician support to maintain the complex equipment being developed. Finding: The Center for Metal Forming has evolved well over the past 24 months to address the needs of its core constituents better. Its decision to focus on physical infrastructure is timely and forward-thinking. Recommendation: The support for the Center for Metal Forming should be continued, and additional funding should be provided for the expansion of the Physical Infrastructure Program. It produces high-quality data using complex forming apparatus and high-strain-rate testing devices. These data should be provided in a digital form to the external community by means of an improved and modern Web site. The design of the Web site should be forward-looking, with the perspective of ultimately being able to be used by others to download externally produced data and to provide it to the wider materials community for assessment and use. This recommendation is consistent with the recent National Materials Advisory Board report on Integrated Computational Materials Engineering.6 6 National Research Council, Integrated Computational Materials Engineering: A Transformational Discipline for Improved Competitiveness and National Security. Washington, D.C.: The National Academies Press, 2008, pp. 31-32, 125. 36

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Thermodynamics and Kinetics Group The mission of the Thermodynamics and Kinetics Group is the development of fundamental-based, quantitative models of microstructural changes in materials, new measurement paradigms for complex materials systems, and the dissemination of methods, tools, data, and models. At the end of FY 2009, this group included 4 permanent technical staff, 1 NRC postdoctoral researcher, 3 term employees/students, 12.5 associates (see footnote 1), and 1 administrative support staff member. The group budget was approximately $2.9 million. This group has a well-developed portfolio that is appropriate to its size and budget. This group makes use of and leads the Theoretical and Computational Materials Science facility, which has experienced a major growth in computational capability in the past 2 years. This facility is an MSEL-wide facility and, given the importance of modeling and simulation for materials, this is an important and encouraging development. This group has also demonstrated an ability to optimize its resources by proactively stopping a project (reactive wetting in complex systems) to enable starting a new project (nanosilver in vivo). The reactive wetting project had reached a logical conclusion and developed models, which are available to industry and other researchers to be used to solve more focused problems. In addition to the detailed project reviews of two projects (see below), the panel was provided an overview of the entire group portfolio, which includes projects on reactive wetting of complex systems, nanosilver in vivo and the environment, thermodynamic and kinetic data for energy systems, and characterization of three- dimensional photovoltaics. Technical Program Review, Findings, and Recommendations Two projects were reviewed in detail. Their descriptions follow. NIST Atomistic Potentials Repository The expected duration for this project is FY 2008–FY 2013, with a budget of approximately $300,000 per year. This 5-year, $1.5 million NIST Atomistic Potentials Repository project is developing a public repository for interatomic potentials for use in atomistic simulations. Atomistic simulations are becoming more common within industry and academia; however, there is no single source of information on interatomic potentials. This important endeavor will lead to improvements in the accuracy and consistency of simulation results. The goal is to provide a Web-based, publicly accessible repository of interatomic potentials from known sources with reference data and tools to facilitate comparisons of potentials from different sources. The inputs are downloaded by the NIST team and audited by the potential developers. At this time more than 50 distinct potentials for elements and alloys are available for downloading. An important part of this project is outreach to researchers through annual workshops on Atomistic Simulations for Industrial Needs, which have been held since 2008. Future directions 37

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include continuing to add other elements, alloys, and forms of interatomic interactions, standardization (through the user forums) and the extension of these potentials to predict elastic properties. This project can be viewed as a “role model” for the division and the MSEL for the dissemination of data and models on the Web. Lead-free Solders: Tin Whiskers The expected duration of the Lead-free Solders: Tin Whiskers project is FY 2006–FY 2011, with a budget of approximately $850,000 per year. The objective of this 5-year, $4.2 million project is to develop measurements and models to establish the underlying mechanism causing whisker growth in tin (Sn) electronic interconnects. As the electronic industry moves to lead-free interconnects, Sn whisker growth is an increasingly important and frequently vexing problem, which can lead to poor reliability of electronic devices. In this project the NIST team has used a tour-de-force of careful and complex experiments and leading-edge modeling techniques to elucidate the causal factors leading to these whiskers and to identify the means for their mitigation by means of increases in the electroplating current densities. The Thermodynamics and Kinetics Group demonstrated an ability to meet its stated objectives and achieve its desired impacts in measurement science and standards. To ensure that its objectives are designed for maximum impact, this group makes excellent use of workshops with industry and academics to help define important materials systems and materials problems, which are important to its target customers. Findings and Recommendations The panel’s findings and recommendations for the Thermodynamics and Kinetics Group are as follows: Finding: The technical merit of the programs that the Thermodynamics and Kinetics Group is conducting is at the leading edge of the state-of-the-art worldwide. Its researchers are highly regarded within the global technical community. The core competencies of this group are in solid-state phase transformations, multicomponent alloy thermodynamics, diffusion, solidification, microstructural and atomistic modeling, and surface energies. It has an exceptionally strong theoretical backbone, which is reinforced by the presence of experienced, competent technical leadership. Recommendation: The Thermodynamics and Kinetics Group should continue on the same path and should continue to engage other groups to emphasize the importance of theory and modeling. It should serve as a role model for the delivery of knowledge by way of the Web and should advance Web 2.0 concepts within the MSEL. In particular, it has opportunities to work with other groups in the Metallurgy Division (Mechanical Performance and Magnetics) to develop similar data and model dissemination techniques for mechanical and magnetic properties. 38

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Recommendation: The Thermodynamics and Kinetics Group also has a specific opportunity to work with the Mechanical Performance Group for the development of ICME tools for sheet aluminum and steel. Such tools would be of significant value to the automotive industry. These groups should hold a joint workshop with automotive and academic experts to define goals and assess the resources required to accomplish this goal. Finding: The deep expertise in thermodynamics and kinetics enables this group to provide high-quality, rapid response to shifting national priorities. There is a strong emphasis on the inherent linkage between thermodynamics and kinetics and the use of these tools in the development of models that enable the prediction of microstructure—a key enabler for the prediction of complex properties, failure modes, and the discovery of new metrics for materials properties and performance. Recommendation: The Thermodynamics and Kinetics Group should work closely with other groups within the Metallurgy Division, especially the Mechanical Performance Group, to develop ICME tools. Finding: Web-based knowledge repositories and collaboration spaces are an increasingly important dissemination and collaboration mechanisms for all of the sciences. This group is playing an important role in exploring and developing 21st- century Web-based (Web 2.0) means of deploying information to the materials community. In addition to the interatomic potential repository described above, the group has well-developed databases for thermodynamics and diffusion data, which it frequently updates. In addition, it has developed an open-source code for the solution of partial differential equations, called FiPy, and made it available through the NIST Web site. Differential equations form the core of most material science problems; however, because the detailed mechanisms are quite varied across material systems and problems, providing a comprehensive code for model development is a difficult challenge. The NIST FiPy code appears to be making an impact and has been downloaded by 2,400 individuals to date. The second version of FiPy was released in February 2009. Recommendation: The Thermodynamics and Kinetics Group should work broadly with others within the MSEL to develop comprehensive and robust tools for knowledge dissemination and collaboration. METALLURGY DIVISION AND MSEL CROSSCUTTING ISSUES Finding: Data and model dissemination and collaboration by way of the Web are not uniformly or fully developed in the Metallurgy Division (or the MSEL). Recommendation: The Metallurgy Division and the MSEL should consider developing a comprehensive approach to data and model dissemination and collaboration by way of the Web. Efforts in the Thermodynamics and Kinetics Group could be viewed as a role model for this activity. 39

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Finding: Metrics of productivity are not always evident or uniformly articulated. Recommendation: Management should evaluate the utility of uniform metrics for such things as publications (e.g., h factor analysis), external support, patents and disclosures, and other factors, and apply them to various subunits and compare the results to selected benchmark groups. Finding: Technician support appears lower than optimal. Recommendation: The balance between scientists, technical support, administration, and Web support (information technology) should be evaluated and optimized for internal and external support. 40