Tresa M. Pollock, Ph.D. - US grants

The objective of the proposed research is to experimentally observe the inhomogeneous flow processes operative during superplastic deformation and to study their relationship to the macroscopic constitutive response through finite element modeling of the microstructure. Emphasis will be placed on experimentally isolating the operative dislocation and diffusional flow processes and the detecting the inhomogeneity of deformation within single grains as well as within larger collections of grains.

Abstract: 0099695
Univ. of Santa Barbara
Carlos G. Levi

A multidisciplinary scientific team will undertake a collaborative program to investigate the dynamics of layered, multifunctional surfaces. The focus is on coating systems that provide both thermal insulation and oxidation/corrosion protection for thermostructural components. The overarching intellectual challenge is establishing a science-based protocol for optimizing functionality while integrating thermomechanically and thermochemically disparate materials that experience large temperature extremes. These systems are inherently metastable and evolve via morphological changes, diffusional interactions and thermomechanically-induced stresses that generally degrade performance and limit durability. The program aims to develop a fundamental understanding of the underlying mechanisms that could provide a basis for designing superior, durable surfaces. The scientific themes involve phase equilibria between oxides and intermetallics, diffusive and thermal transport phenomena in oxides, fundamental mechanisms of deformation and basic mechanistic aspects of oxide growth. Specific objectives seek to elucidate (a) the role of composition on the mechanisms of surface diffusion in fluorite-structured oxides, as well as boundary diffusion in intermetallics; (b) the thermomechanical behavior of individual layers, as they relate to chemistry and microstructure, and complexities associated with their interaction; (c) the interplay between processing and material parameters via microstructural modifications; and (d) the mechanisms governing thermal transport in porous multicomponent oxides. The materials systems of interest are ceramics based on zirconia and rare earth oxides, as well as Ni-based intermetallics alloyed with platinum group metals. The synthesis technologies are predominantly vapor-based, with precursor methods and melt processing used in generating model specimens. Thermodynamic, kinetic and mechanics modeling activities will be an essential complement of the experimental activities.
The program offers a balanced set of educational, scientific and technological benefits. The technological motivation derives from the drive to expand the limits and durability of structural materials, wherein durable multifunctional surfaces represent a materials challenge of highest priority. These material systems are essential to the pursuit of improved efficiency and reduced environmental impact for gas turbines, a predominant source of power for global electrification, aircraft and marine transportation, as well as numerous industrial processes. The societal and economic benefits are thus self-evident but are presently limited because of insufficient scientific understanding to guide needed improvements in materials design, processing and performance. The complexity and richness in fundamental issues associated with the dynamics of these layers provide the scientific motivation as well as the need for an interdisciplinary research approach. The team assembled has an unprecedented combination of expertise and available facilities to undertake this research. They are all closely involved in working with students and motivated by the unique educational opportunity afforded by the NSF-EC program. Accordingly, the projects will be defined to foster collaboration among American and European students. Mechanisms will be provided for extended reciprocal visits of students working together on a given topic, to experience first hand how research is done at the partner institution. By working on a broad

This project is aimed at greater understanding of the mechanisms responsible for the breakdown of single crystal solidification and their dependence on alloy chemistry of nickel-base superalloy single crystals that find technological applications in improving performance and efficiency of aircraft engines. Carbon additions represent a promising new approach to improving the solidification characteristics of a broad range of alloys. However, the underlying mechanisms are not well understood. Careful control of carbon and other microalloying constituents could have a substantial impact on the production of large single crystal components. The main goals of the project are to determine the influence of microalloying additions, including boron, zirconium, nitrogen, hafnium and magnesium that affect the carbide precipitation process, the liquidus temperature and partitioning of major elements during solidification. The project examines the influence of these additions on freckling, segregation during solidification and precipitation processes near the liquidus. Directional solidification experiments are conducted in a Bridgman apparatus with conventional radiation cooling and with the use of liquid metal tin as a coolant. The role of alloying is examined with the use of segregation mapping techniques, differential thermal analysis and electrochemical extractions of precipitates. The work is performed in close collaboration between University of Michigan and General Electric Company (Corporate Research and Development, GE-CRD and General Electric Power Systems, GE-PS). GE-CRD will provide support for an extended sabbatical visit of the co-P.I. to the University of Michigan, to facilitate the interaction with student(s) supported on the program. Additionally, student(s) will jointly design experiments with GE-PS personnel as well as visit their engineering and manufacturing facilities.

This research develops new understanding of the mechanisms involved with solidification of nickel-base superalloy single crystals for improved performance and efficiency of aircraft engines. The research will lend significant opportunity for academic personnel and students to interact with industrial counterparts.

The grant investigates fundamental aspects of solidification, phase equilibria and deformation mechanisms in order to establish a foundation for the design of future high temperature magnesium systems. Phase equilibria and microsegregation will be studied in two quaternary systems, Mg-Al-Ca-Sr and Mg-Al-Ca-Ce, followed by high temperature deformation using conventional microscopy along with high-resolution strain mapping techniques. The casting experiments will be made at casting facilities at Ford Motor Company and Eck Industries Inc. Computational thermodynamics and phase equilibria will be used to optimize the alloy compositions. A major goal is to structure an efficient combination of experiments and computation to accelerate alloy design in complex structural alloy systems. The research is a collaborative program between the University of Michigan, University of Wisconsin and the Ford Motor Company.

The grant allows an effort to develop new high temperature structural magnesium alloys for transportation industry applications, where vehicle weight reduction is a critical element of achieving greater performance and fuel efficiency. An important goal of the proposed research will be to develop in the United States a more concentrated research effort on high temperature cast magnesium alloys and to provide a nucleus of research activity that will train students and postdoctoral fellows in the fundamentals of magnesium alloy design. Beyond this, the program will also develop an educational module on Mg for mechanical engineers and high school teachers participating in a summer camp for high school science teachers hosted by the University of Michigan and sponsored by ASM International, SAE and the Minerals Metals and Materials Society.

This grant provides support for the acquisition of a focused ion beam (FIB) workstation for multidisciplinary materials research at the University of Michigan. The FIB is an essential tool for the removal and addition of precisely controlled quantities of material from or to a wide variety of structures and devices at the micrometer and nanometer length scale. The FIB has enabled the development of innovative applications in the studies of ceramics, semiconductors, nano-composites, metals, catalysts, earth materials and biological materials. The FIB will be housed in a University-wide, centralized
user facility and will be made available to all research groups on campus, other university researchers and to industry. Immediate uses for the new dual-beam FIB include: 1) novel nano-scale engineering applications, patterning, fabrication and machining; 2) sectioning, high-resolution SEM imaging and 3D reconstruction of microstructures, site-specific specimen preparation for in-situ scanning and ex-situ transmission electron microscopy; and 3) individual, device-level modifications of semiconductor devices.

In the past ten years, over 125 research groups, from the University of Michigan, other nearby universities and industry have made use of the University materials characterization facilities. This multidisciplinary research has resulted in more than 3550 publications. Over 1100 graduate students have used the facilities for a major portion of their thesis research. Currently, 42 graduate and 16 undergraduate students are actively involved in research that will make use of the new FIB. The FIB instrument will allow the research community to more effectively pursue their studies of materials at the nanoscale, while also promoting the teaching, training and learning of the graduate and undergraduate students. Students support by the Undergraduate Research Opportunities Program (UROP) and Research Experience for Undergraduates (REU) programs are actively working on the characterization of materials. The instrument will also be used in summer research projects for minority high school students, high school teachers and young women. Once installed, the FIB will be available to a number of students in the NASA Summer High School Apprenticeship Program (SHARP) for under-represented groups.

TECHNICAL: Magnesium alloys have the lowest density among all structural alloys and possess high specific strength, but new alloys must be developed for use in the service temperature range of 150-250 C. The identification of new alloying approaches that provide strengthening and stability at these temperatures, within the constraints of casting processes that are viable for automotive-scale production, remains a critical materials challenge. The relative lack of fundamental understanding of the behavior of potential high temperature magnesium alloys systems, compared to that for other structural alloy systems, has been identified as a critical obstacle to significant progress in the search for new lightweight, high temperature magnesium systems. To address this a collaborative research program (FRG) between the University of Michigan and the University of Wisconsin, with strong collaboration from Ford Motor Company and General Motors is initiated. Key gaps in the fundamental understanding of solidification, phase equilibria and deformation mechanisms in selected magnesium alloy systems will be investigated in order to establish a strong foundation for the design of alloys that meet the multiple demands required for potential use at high temperature. This will be accomplished by: (1) selection of promising systems on which future alloy development programs are likely to be conducted, (2) establishment of full thermodynamic descriptions of these systems through a combined modeling and experimental effort, (3) evaluation of key aspects of the solidification behavior of these systems under realistic casting conditions and (4) investigation of mechanisms of high temperature deformation creep. Two quaternary systems, Mg-Al-Ca-Sr and Mg-Al-Ca-Nd, will initially motivate the research and will permit us to build on existing academic and industrial collaborations. Anticipated outcomes include (1) definition of microstructural modification strategies for improvement of creep properties, (2) identification of higher order elemental additions that can be used to alter solidification paths for critical microstructural control, (3) realistic approaches for improving the stability of intermetallic phases near the grain boundaries, (4) refined thermodynamic descriptions and alloy design tools and (5) new quantitative approaches for evaluation of solidification and casting behavior of Mg-based systems. NON-TECHNICAL: The research program is designed to stimulate a more concentrated national research effort on high temperature cast magnesium alloys, by serving as a nucleus of research activity and university/industry collaboration. The educational experience of the undergraduate and graduate students in the program will be greatly enhanced by interactions with industrial personnel as well as by direct access to their unique research facilities, particularly those of the Ford Motor Company and General Motors. A particular strength of the core collaborative group is the physical proximity of the University of Michigan and the University of Wisconsin to each other and to the U.S. automotive manufacturers (and suppliers). The program would bring the U.S. academic activity on lightweight Mg alloys closer (but certainly not equivalent) to observed levels of research effort in Asia and Europe. The program will also enhance academic courses within the core MSE curricula at both Michigan and Wisconsin. Finally, resources from this program relating to energy efficiency and lightweight materials will be made available to the ASM International High School Teachers Camp, which is hosted annually at the University of Michigan.

NON-TECHNICAL DESCRIPTION: An interdisciplinary academic/industry team has been convened to perform research on fundamental aspects of layered multifunctional systems used for the thermal and environmental protection of gas turbine components. These material systems offer quantum-leap improvements in engine efficiency with attendant benefits to the economics and environmental impact of the national energy and transportation sectors, as well as to the global competitiveness of the US industry. Fulfillment of this promise is currently hindered by inadequate understanding of how these multi-material non-equilibrium systems evolve over time upon exposure to one of the harshest environments encountered in modern technology. The research team aims to advance this understanding by focusing on the fundamental connections between the chemistry, internal structure and morphology of the layers and interfaces, their evolution over time, the impact on properties and the relevance to mechanisms that eventually compromise the integrity of the system and lead to failure. The program provides unique educational opportunities by (i) motivating students to learn the scientific foundation of their discipline within the context of a technologically important problem, (ii) working as members of an interdisciplinary team that includes scientists from a world leading company in this area (General Electric) collaborating with academics with diverse background and expertise, and (iii) having access to internships at a premier corporate research center (GE-Global Research). As research becomes increasingly global, it is deemed invaluable for students to have experiences in doing research abroad. This program offers such opportunities at collaborating institutions in Europe, Latin America and Pacific Rim countries, including GE-GRC in Bangalore. The program will benefit from the excellent outreach infrastructure of the participating universities, and the proven record of the investigators involving undergraduates and members of underrepresented groups in their research. The fundamental nature of the program, its prospective impact on a technology of critical importance to the US economy, and the educational enrichment experiences available to students are fully consistent with the goals of NSF and its sponsoring programs.
TECHNICAL DETAILS: The overarching objective of this program is to develop a fundamental understanding of the dynamics of structure evolution in layered systems subject to the extreme environments typical of gas turbine engines, and how these influence system performance. Establishing the fundamentals governing the physico-chemical phenomena within and between layers will enable the design of improved protection concepts for next generation turbine systems that operate at higher temperature. The information generated will also facilitate validation and refinement of system-level models used for design and durability assessments. The research aims to distil phenomena having crucial impact on a technologically important system by integrating component/layer functionalities with the evolutionary processes that lead to their degradation. Because of the complexity of the system and the scale of the layers, new high-resolution probes occupy a central role. Scientific advances are envisaged within the following five themes. (a) Phase evolution in refractory oxides caused by the decomposition of metastable phases and of clustering in multi-doped systems. (b) Surface diffusion in oxides, including its dependence on dopants, and its effects on the sintering of textured columnar structures. (c) The evolution of stresses and deformations induced by the thermal growth of alumina. (d) The effects of inter-diffusion between layers on phase evolution, on volumetric strains and on stress-inducing transformations; including the behavior of structurally compatible diffusion barriers. (e) The effects of structural evolution on the critical properties, especially the toughness of the various layers and interfaces, the constitutive behavior at high temperature, and the optical and thermal properties of the oxides. Projects are designed to foster collaboration, especially among students and post-docs, and to promote co-advising. Extramural experiences, especially at GE-GRC, allow students to have access to unique facilities and the interaction with industrial scientists contributes to developing an appreciation of how their dissertation research contributes to the overall effort and the progress of the field.
FUNDING: This project is co-funded by the Office of International Science and Engineering, the Engineering directorate, and the Ceramics Program within the Mathematical and Physical Sciences directorate.

This award continues the funding for the International Materials Institute at the University of California at Santa Barbara, called the International Center for Materials Research (ICMR), which was founded in 2004. During the next five years, ICMR will continue to promote international research collaborations and education in materials science and engineering with the goals to (1) enable ground-breaking discoveries by facilitating multidisciplinary, international collaborations, (2) provide opportunities for junior researchers to develop the skill needed to excel in a global research environment and (3) integrate materials research experiences with an awareness of environmental and developing world issues into undergraduate curricula. The IMI covers thematic research programs in a broad range of experimental and theoretical materials science topics, such as, multifunctional materials and complex oxides, strongly correlated materials, materials theory for experimental problems, multiscale modeling of electrochemical systems for energy applications. Each research program begins with an international workshop to define pressing issues in the field, followed by a school to train graduate students and junior researchers, and extended international exchange visits by students and faculty. Finally a wrap-up conference on each research program allows progress to be summarized, future directions to be defined, and facilitates initial evaluation of program effectiveness. This IMI serves as an umbrella for existing and new world-wide networks of collaborations at the individual researcher and institutional levels. International research collaborations encompass many countries in Asia, Europe, and Latin America while workshops and schools include participants from across the globe. Furthermore, the IMI offers international research fellowships, travel grants to pursue research in foreign laboratories, undergraduate exchange program, student-led engineering design projects and travel fellowships focused on materials research related issues in emerging regions of the world, as well as student science reporter apprentice opportunities. The IMI management team consists of UCSB faculty members, administrative coordinators, and a local steering committee. A U.S.-wide advisory board helps solicit and select ideas for new programs and an international advisory board provides general guidance for IMI activities.

This Award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).

TECHNICAL SUMMARY:

The recent discovery of the existence of a stable L12 phase field in the ternary Co-Al-W system suggests a path for development of a new class of high temperature alloys. This research program will establish a fundamental understanding of solidification, phase equilibria and high temperature mechanical properties of single crystals of ternary Co-Al-W and higher order systems. This will be accomplished by: (1) selection of a series of Co-Al-W based alloys with the objectives of expanding the two phase γ - γ' field, increasing solvus temperatures and/or modifying precipitate fault energies; (2) growth of single crystals; (3) characterization of solidification segregation and the propensity of these materials for solidification instabilities; (4) characterization of microstructure and precipitate morphology; (5) measurement of high temperature strength and creep resistance; (6) transmission electron microscopy studies of deformation mechanisms. The broader impact of this research is the identification of new high temperature alloys that have the potential to replace Ni-base alloys and transform a wide range of aviation, space and energy generation systems through substantial improvements in performance and energy efficiency.


NON-TECHNICAL SUMMARY:

Improvements in the energy efficiency of a wide spectrum of advanced engineering systems that utilize structural, load-bearing materials are an essential element of the future economic health and well-being of society. Higher temperature / lighter weight materials are the path to improved performance and efficiency in aviation, space, automotive and electric power generation systems. This program will investigate a new class of high temperature alloys that are based on cobalt and strengthened with a high volume fraction of a newly discovered intermetallic phase. To assess the potential of these new materials, single crystals will be grown and critical high temperature physical and mechanical properties will be characterized. Graduate and undergraduate students will participate in this research program, which will be supplemented with industry resources from GE Energy, Rolls Royce, GE Aviation and Boeing. This program will also provide technical resources for the ASM Teacher?s Camp for high school science teachers that has been hosted in the University of Michigan Department of Materials Science and Engineering yearly since 2001.

NON-TECHNICAL DESCRIPTION: Mounting concerns about the availability, environmental impact and cost of energy on the economic health and well being of society provide strong motivation for substantial improvements in the efficiency of propulsion and power generation systems. Crucial to these improvements are material systems capable of higher temperature operation, epitomized by multi-layer engineered surfaces in gas turbine engines. An interdisciplinary academic/industry team aims to develop the scientific understanding needed to meet the challenge and guide progress in this critical technology. Emphasis is on (i) the science-based discovery of materials with the requisite performance and durability in the unprecedented conditions expected in future engines, and (ii) establishing the relationships between materials chemistry, structure and properties to enable materials design and implementation. By collaborating closely with a leading engine manufacturer, the outcomes of the scientific research have a direct and more immediate impact on technology and its design infrastructure. The project builds on established relationships between the academic and industrial participants and a network of international collaborators that create an exceptional educational environment where students (i) work on scientifically challenging problems with substantial potential for technological impact, (ii) are mentored by an interdisciplinary team of academic and industrial experts in the field, and (iii) have opportunities for research internships at industrial laboratories and international institutions. The team has an established record of promoting the participation of undergraduates, women and members of underrepresented groups in research projects and international experiences.

TECHNICAL DETAILS: The overarching objective of this project is to establish a science-based framework for underpinning the conceptual design of new materials systems for gas turbine engines with substantially improved efficiency. The aims of the research are (i) to understand the limitations of current materials to meet the temperature/performance targets of advanced engine technology, (ii) to explore new directions in materials design, and (iii) to develop the science base needed for implementation. Key elements of the strategy include (i) an interdisciplinary, systems-based approach, (ii) the use of multiphase constituent layers designed to evolve readily into a desirable configuration and retain functionality over the life of the system, and (iii) the development of modeling approaches that allow efficient assessment of concepts and guide their experimental validation. Because of the chemical and morphological complexity of the layered architectures, novel computational tools are needed to capture and integrate the dynamics of the system and the individual layers. Simulations are coupled with a strong experimental activity to identify and solve the critical challenges in design, synthesis/processing, and characterization of the structures and their constitutive behavior. Scientific advances are envisaged within the following themes: (i) constitutive behavior of multiphase oxides and alloys, as well as their interfaces, at relevant temperatures (ii) synthesis of metastable structures and their evolution into phase assemblages with the desired attributes, (iii) the thermodynamics, diffusion and phase transformation mechanisms/kinetics underpinning said evolution, (iv) the role of stresses arising from the internal system dynamics and/or imposed thermal/mechanical stimuli on the structural stability and evolution of damage, (v) approaches to probe the state of the system and its properties at various stages in the evolution. The project offers unique educational experiences for students and post-doctoral scholars by (i) learning first-hand how to work within an interdisciplinary research group focused on a scientific theme in the context of a critical technology; (ii) acquiring knowledge of industrial research-team protocols by combining well designed internships with co-supervision by the industrial team members; and (iii) participating in international research exchanges with foreign institutions (in Australia, Japan, Germany and the UK) and in topical workshops.

FUNDING: This National Science Foundation project is co-funded by two of the Office of International Science and Engineering (OISE)'s Programs: (1) East Asia and Pacific, and (2) Europe and Eurasia; the Engineering Directorate and the Mathematical and Physical Sciences Directorate.

TECHNICAL ABSTRACT:

The convergence of new computational capabilities, advanced characterization techniques and the ability to generate and harness large-scale data enables new pathways for the discovery, development and deployment of advanced materials systems. This program engages a multidisciplinary team to develop a fundamental framework for design of a new class of multilayered systems for deployment in new, energy efficient power generation and propulsion systems. Novel complementary computational and experimental tools developed will be integrated with existing tools and applied to a promising new class of intermetallic-strengthened cobalt-base alloys. The unique high-temperature properties of these alloys, when combined with thermal barrier coatings, promise very substantial improvements in powerplant efficiency, motivating GE Energy and GE Global Research as partners in this DMREF-GOALI program. The program will take a systems approach, developing tools and models that permit simultaneous design of the metallic substrate and intermetallic bond coat for compatibility with the ceramic top coat, going beyond the linear, experiment-driven approach historically employed for independent development of these three critical system elements.

NON-TECHNICAL ABSTRACT:

The convergence of new computational capabilities, advanced characterization techniques and the ability to generate and harness large-scale data enables new pathways for the discovery, development and deployment of advanced materials systems. This program engages an engineering and computer science team to develop a fundamental framework for design of new multilayered materials systems for energy efficient power generation and aircraft propulsion. Novel complementary computational and experimental tools will be developed and integrated with existing tools to accelerate development of a newly discovered cobalt-base substrate material along with compatible environmental protection layers. The program will take a systems approach, developing tools and models that permit simultaneous design of the layered system, going beyond the linear, experiment-driven approach historically employed for independent development of these critical system elements.

TECHNICAL SUMMARY:

A workshop on the future of research in the Metals and Metallic Nanostructures field will be held at the University of California, Santa Barbara on June 13th and 14th, 2012. This workshop will identify important new research trends, assess research activities in terms of national priorities, examine international competitiveness in this field, and evaluate workforce development needs. Experts from diverse backgrounds will be invited to participate in this event. The workshop will produce a report that will be published and made available for public dissemination.

NON-TECHNICAL SUMMARY:

A workshop on the future of research in the Metals and Metallic Nanostructures field will be held at the University of California, Santa Barbara on June 13th and 14th, 2012. A variety of experts from diverse backgrounds in this field will be invited to participate. The workshop will produce a report that will be published and made available for public dissemination. This report will be of use in guiding the future of advanced research in this field.

NON-TECHNICAL:

Unprecedented advances in computational capabilities, advanced characterization techniques and the ability to generate and harness large-scale data enable new pathways for the design and synthesis of a broad array of advanced materials systems. However, critical gaps exist in the infrastructure for multiphase, multicomponent metallic materials, where the design space is extraordinarily large and synthesis processes are complex and expensive. A multidisciplinary UCSB team will develop an integrated framework for design of multicomponent, multiphase single crystal alloys. Novel complementary computational and experimental tools developed will be integrated with existing tools to address fundamental barriers that challenge the design and synthesis of a new class of L12-strengthened cobalt-base alloys. The emerging class of alloys promises to positively impact the temperature capability and efficiency of a broad array of high temperature propulsion and energy systems. The program will develop new capabilities that substantially enhance the iterative feedback process between design, characterization and synthesis, rapidly expanding the knowledge base for this new class of materials.


TECHNICAL:

New coordinated experimental and computational tools will be developed and deployed for discovery of new Co-base single crystal compositions. The technical developments that will enable this approach include: 1) A self-consistent thermodynamic framework for alloy design that rigorously couples first principles calculations, multicomponent thermodynamics, internal stresses and diffusion in these solid systems. 2) New parallelized, sharp interface computational methods that can predict the behavior of multicomponent alloys in a single crystal growth environment. 3) New approaches for rapid 3D characterization of the material structure and parallel computational tools that predict structure evolution in 3D. 4) Tools for prediction of basic substrate mechanical properties and rapid characterization of mechanical properties. The experimental and computational tools developed in this program will be broadly applicable to the development of multicomponent metallic alloys in other domains. Additionally, computational tools, thermodynamic, kinetic data and 3-D data will be transferred to industry and broadly shared through a variety of data and software hubs.

The discovery and widespread implementation of advanced materials have long been challenged by the overwhelmingly complex combinations of elements and transformation paths that result in a plethora of material properties. Materials research projects generate datasets that range from a few tens of Gigabytes to terabytes, making it difficult to organize, share and analyze. This project brings new big data management and analysis techniques to materials research, giving scientists access to previously unwieldy datasets with new tools that accelerate the pace of innovation by allowing sharing of both complex data and analysis tools. The software will be deployed on the web, making it accessible to researchers worldwide to collaboratively explore the structure of materials. These tools and methods allow for the integration of experimental measurements in 3 dimensions (3-D) and 4 dimensions (4-D) with computational modeling of materials in extreme environments, such as aerospace engine components and the development of high efficiency thermoelectric materials.

The project will push the boundary of large-scale web-based image and data analysis in multiple directions. First, the execution of complex scientific workflows on heterogeneous compute clusters will be simplified by exploiting virtualization techniques and modern cluster computing frameworks such as Apache Spark. We will compare overheads for parallel execution strategies on different frameworks for realistic workflows. Second, we will add provenance tracking and versioning for scientific workflows including a web-based browser that aids in making sense of past analysis runs and improves repeatability of experiments. We will extend graph query systems and graph visualization frameworks for this purpose. Third, we will integrate the capability to run Dream.3D pipelines in parallel across parameter ranges. This will enable the Materials Science community to rapidly explore effects of input parameters on the analysis results. The system will track sub-results and allow users to browse and query both metadata (e.g., "instrument name") and the complex output data in HDF tables. A new query system that spans modalities (tables, graphs, text, images) will be added. Towards achieving these goals, we will extend the existing BisQue image analysis platform that is widely used for large scale image informatics. The BisQue platform and the associated Materials Research tools will be distributed as open source.

Scientific imaging is ubiquitous: From materials science, biology, neuroscience and brain connectomics, marine science and remote sensing, to medicine, much of the big data science is image centric. Currently, interpretation of images is usually performed within isolated research groups either manually or as workflows over narrowly defined conditions with specific datasets. This LIMPID (Large-scale IMage Processing Infrastructure Development) project will have a transformative impact on such discipline-centric workflows through the creation of an extensive and unique resource for the curation, distribution and sharing of scientific image analysis methods. The project will create an image processing marketplace for use by a diverse community of researchers, enabling them to discover, test, verify and refine image analysis methods within a shared infrastructure. As a freely available, cloud-based resource, LIMPID will facilitate participation of underrepresented groups and minority-serving institutions, as well as international scientists, allowing them to address questions that would otherwise require expensive software. The potential impacts of the project are significant: from wide dissemination of novel processing methods, to development of automatic methods that can leverage data and human feedback from large datasets for software training and validation. For the broader scientific community, this immediately provides a resource for joint data and methods publication, with provenance control and security. This in turn will facilitate faster development and deployment of tools and foster new collaborations between computer scientists developing methods and scientific users. The project will prepare a diverse cadre of students and researchers, including women and members of under-represented groups, to tackle complex problems in an interdisciplinary environment. Through workshops, participation at scientific meetings, and summer undergraduate research internships, a broad community of users will be engaged to actively contribute to all aspects of research, development, and training during the course of this project. 


The primary goal is to create a large scale distributed image processing infrastructure, the LIMPID, though a broad,  interdisciplinary collaboration of researchers in databases, image analysis, and sciences.  In order to create a resource of broad appeal, the focus will be on three types of image processing: simple detection and labelling of objects based on detection of significant features and leveraging recent advances in deep learning, semi-custom pipelines and workflows based on popular image processing tools, and finally fully customizable analysis routines.  Popular image processing pipeline tools will be leveraged to allow users to create or customize existing pipeline workflows and easily test these on large-scale cloud infrastructure from their desktop or mobile devices. In addition, a core cloud-based platform will be created where custom image processing can be created, shared, modified, and executed on large-scale datasets and apply novel methods to minimize data movement. Usage test cases will be created for three specific user communities: materials science, marine science and neuroscience. An industry supported consortium will be established at the beginning of the project towards achieving long-term sustainability of the LIMPID infrastructure.

This project is supported by the Office of Advanced Cyberinfrastructure in the Directorate for Computer & Information Science and Engineering and the Division of Materials Research in the Directorate for Mathematical and Physical Sciences.

The discovery and development of new materials with unique properties and functionalities has revolutionized entire industries, including aviation, space, communication, biomedical, and automotive. Materials design has been traditionally experimentally and computationally intensive. However, advances in data-driven approaches, computational power, and experimental capabilities have created a tipping point for targeted and efficient materials design. This Harnessing the Data Revolution Institutes for Data-Intensive Research in Science and Engineering (HDR-I-DIRSE) Frameworks award supports conceptualization of an Institute to advance data-intensive research in Materials Science and Engineering. The IDEAS^2 (Integrated Data Environment for Accelerated Stochastic Science) Institute for Materials Discovery will provide a platform for the development of experimental and computational frameworks for materials advancement, that encourages collaboration and the sharing of data-driven approaches among research communities. The Data Science methods are intrinsically interoperable, and this program will engage diverse research communities in the collaborative development of large data frameworks that are applicable across a wide range of disciplines. The IDEAS^2 Institute will be structured to lower the barrier for domain scientists to work with data scientists through a variety of mechanisms including biannual "Teach the Teacher" workshops, an annual IDEAS^2 Symposium, visiting faculty positions at UCSB, and a range of other community engagement activities. Students working on this program will gain valuable multidisciplinary research and educational opportunities.

First-principle calculations of thermodynamic and kinetic properties and information from microstructurally-based, high throughput models will be integrated into the design of data structures and the analyses of the developed techniques. The developed frameworks will be grounded in machine learning approaches that are fundamentally-based, computationally and statistically tractable, and incorporate domain knowledge and simulation results. The frameworks and data developed in the Institute - such as those to predict processing advancements from first principles, model these advancements in a high-throughput fashion, enable high-throughput experimentation, align the resulting experimental data (chemical, microstructure, deformation, etc.), and efficiently mine the resultant high-dimensional datasets - will be integrated with an open-source platform (BisQue) to facilitate both internal and external collaboration on their development for a broad range of materials applications. The computational infrastructure and parallelization of calculations through the BisQue platform enables the screening of very large datasets, with a hierarchical workflow requiring minimal software requirements (only a web browser is needed) and minimal domain knowledge of the user in modeling of materials. The focus of this program is on a research area with major and broad implications on numerous scientific and technological fields, and it also represents a unique training opportunity with acquired skills that will propel its graduates to the forefront of the emerging, critical field of data-driven science, as well as its many application areas within various scientific disciplines and high-tech industry sectors. This project is part of the National Science Foundation's Harnessing the Data Revolution (HDR) Big Idea activity and is co-funded by the Division of Civil, Mechanical and Manufacturing Innovation.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

The exponential growth of computing power and the emergence of high-performance computing paradigms has revolutionized all fields of science and engineering. Graphics processing unit (GPU) hardware, a type of highly parallel co-processor originally designed for generating 3D scenes in video games, has been increasingly leveraged over the last decade to dramatically accelerate scientific computing workloads. This project is for the acquisition of a GPU compute cluster consisting of 24 state-of-the-art NVIDIA Tesla V100 32 GB GPUs with fast inter-GPU communication. The resource is housed at the University of California, Santa Barbara (UCSB), and is accessible to researchers across campus and externally through a connection to the Pacific Research Platform/Nautilus federated systems network.

Initial research activities on the facility span the computational realm, including: a new type of multi-scale molecular simulation for predicting structural and thermodynamic properties of complex polymeric solution formulations; a materials characterization thrust involving crystal orientation indexing with real-time instrument feedback control; and the development of a scalable Neural Architecture Search framework for automatic generation of Deep Neural Network models for scientific applications of machine learning. The cluster provides a significant resource for educating the next generation of computational scientists in the latest GPU-computing techniques. Undergraduates, high-school students, and K-12 teachers will also have access via existing campus-sponsored programs: Research Experience for Teachers (RET), California Alliance for Minority Participation (CAMP), and the Center for Science and Engineering Partnerships (CSEP). These programs serve to provide training and increase the number of under-represented students in STEM fields.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

Electron back-scattered diffraction (EBSD) has evolved into a widespread and powerful characterization technique for the mapping and analysis of phases in materials, providing key information about crystal orientation, morphologies, lattice strain, topology, and crystallographic texture. The advent of direct electron detection that circumvents inefficient conversion between electrons and photons has revolutionized the field of transmission electron microscopy owing to single-electron sensitivity for low-dose imaging and ultrafast detection for time-resolved studies, but its use in scanning electron microscopes (SEMs) is in its infancy. An award is made to the University of California Santa Barbara to develop an ultrafast and ultrasensitive direct electron EBSD instrument for the widely accessible SEM platform, providing a rich opportunity for materials research that are hindered by electron beam damage and temporal limitations of detectors. The development project improves on the state-of-the-art EBSD acquisition speed and enhances the sensitivity through a new sensor design, unlocking the most vexing challenges in the rapid 3D characterization of additively manufactured materials and emerging dose-sensitive energy storage and conversion materials plagued by beam damage. The award will ensure engagement with the community and early-career researchers via a yearly open house hosted by the shared user facility, as well as with REU and RET projects through partnerships with the Materials Research Laboratory and the Quantum Foundry at UC Santa Barbara. The developed instrumentation and simulation tools will also be integrated with the Center for Scientific Computing, which promotes the effective use of High Performance Computing in the research and teaching environment.

The next-generation direct-detection EBSD instrument will be optimized for electron beam energies of 3kV to 30kV with single-electron sensitivity, and a small sensor form factor permitting flexible location within the microscope chamber. For materials that are damage-prone, such as organic crystalline materials, limiting the electron dose is critical and detection yield becomes paramount, especially at low energies. The developed instrument will enable the detection of rich material information encoded in electron diffraction, circumventing longstanding issues of low-damage threshold and weak scattering signals. Metallic alloys and battery materials also benefit from high detection sensitivity and low-kV operation, revealing structural features such as dislocation cells in additively manufactured materials and enabling the evolution of microstructure at rates that can keep up with in operando device observations.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.