1997 — 2000 |
Billinge, Simon J. L. |
N/AActivity Code Description: No activity code was retrieved: click on the grant title for more information |
Local Atomic Structure and Properties of Transition Metal Oxides Using Pair Distribution Function Analysis @ Michigan State University
9700966 Billinge The local structure of transition metal oxides (TMOs) exhibiting interesting electronic properties will be studied using the pair- distribution function (PDF) analysis of powder diffraction data. This technique utilizes Bragg and diffuse scattering over a very wide range of momentum transfer (Q) and yields the atomic short-range order directly. It goes beyond the approximation of perfect crystallinity and allows the local structure to be solved on length-scales from 1-20 angstroms. This type of structural analysis will be applied to a variety of transition metal oxides such as high-Tc materials, layered manganites and nickelates and the colossal magnetoresistant manganites. In these materials, the structure can respond to the electronic state and we will look for correlations between changes in electrical properties and local structural effects. In this way, the nature of localized electronic states, such as polaronic, bipolaronic and charge-phase-separated states, will be elucidated. %%% The great materials scientist F.C. Franck is reported to have said "crystals are like people -- it is the defects which make them interesting". Indeed, many of the most interesting, and useful, new materials exhibit a high degree of atomic disorder; and it is often the defects which give them their interesting properties. This presents special challenges for solid state physicists and materials scientists because of the difficulty of studying atomic level defects in materials. We will be using the technique of atomic pair- distribution function (PDF) analysis of neutron and x-ray diffraction to characterize transition metal oxides; an important group of materials which fall into the above category. We will use novel data analysis and modeling techniques, developed both by us and by others, to extract quantitative structural information from the data and correlate these observations with the measured electrical properties. A number of these material s show great technological promise, such as the high-Tc superconductors and colossal magnetoresistant manganite materials which may have an application in computer read/write heads for example. We are attempting to understand the role that atomic defects play in their interesting electrical properties. ***
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1 |
1999 — 2003 |
Thorpe, Michael Kanatzidis, Mercouri (co-PI) [⬀] Pinnavaia, Thomas [⬀] Mahanti, Subhendra Billinge, Simon J. L. |
N/AActivity Code Description: No activity code was retrieved: click on the grant title for more information |
Disordered Inorganic Nanostructures @ Michigan State University
This collaborative group award supporting the research of T.J. Pinnavaia, M.G. Kanatzidis, S.J.L. Billinge, S.D. Mahanti and M.F. Thorpe at Michigan State University is supported by the Chemistry Division. The focus of the research is the design, synthesis, characterization and computational simulation of disordered inorganic nanostructures. Two types will be explored, oxides, typically silica and alumina, and non-oxidic mesoporous structures, typically chalcogenides. Hydrothermally stable oxide mesostructures will be made by self-assembly using neutral surfactants as templates. Framework structures and heirarchal particle structures, i.e. vesicles, thin films, and porous clay heterostructures, will be made and characterized as a function of the surfactant and processing conditions. Characterization will be by small angle x-ray (SAXS) and neutron scattering (SANS), transmission electron microscopy and atomic pair distribution function (PDF) analysis of powder diffraction patterns. Pillared lamellar chalcogenides will be prepared by templating metal sulfides around thiol-ligated gold particles. Transition metal chalcogenide frameworks prepared by surfactant templating will combine semiconducting phenomena with accessibility by guest molecules. Modeling of porous networks and simulations of the surfactant self-assembly process and diffusion and access in the mesostructures of interest will complement experimental studies.
Disordered inorganic oxide mesostructures with highly accessible framework pores and having high hydrothermal stability will likely find applications in liquid-phase catalysis and separations not achievable with conventional zeolites. Metal chalcogenide mesostructures may be active hydrodesulfurization catalysts, electronic materials and sensor materials.
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1 |
2000 — 2004 |
Billinge, Simon J. L. |
N/AActivity Code Description: No activity code was retrieved: click on the grant title for more information |
Probing the Electronic State of Novel Materials Using the Local Atomic Structure @ Michigan State University
This condensed matter physics project focuses on the use of infrared and optical spectroscopy to study the dynamics of strongly correlated electron systems. From infrared reflectivity measurements one can obtain conductivity as a function of frequency and temperature, which relates to the two-particle electronic correlation function and provides fundamental input to the characterization of novel electronic systems. As industry moves toward higher speeds, smaller sizes and solutions incorporating novel materials, the relevance of strongly correlated systems to technology increases. Compound classes to be studied include ruthenium oxides in the Ruddlesden-Popper series, ytterbium compounds that exhibit or are close to an electronic phase transition, and doped Kondo semiconductors. By studying ruthenates, which are related to both cuprate and manganate transition-metal oxides, one can investigate the relationship between magnetism and unconventional charge transport (e.g. "bad metal behavior"). The Yb compounds in our research exhibit a phase diagram that includes heavy-fermion and mixed-valence phenomena, as well as an isostructural electronic phase transition. Research on these materials can help forge a link between the moment compensation physics of the periodic Anderson model and the phase transition dynamics of Mott-Hubbard systems. Undergraduate and graduate students involved in this work learn to carry out careful measurements utilizing modern equipment and receive valuable preparation for graduate school and employment in academic, industrial or government research. %%% This condensed matter physics project involves the characterization of strongly correlated electron systems. In such materials, interactions between electrons are very powerful and can induce electronic phenomena which are not yet understood. Strong electronic interactions can also induce new phases of matter and can lead scientists to new concepts of electron transport. These materials will play an increasingly significant role in emerging technologies: as industry moves toward higher speeds and smaller sizes and seeks solutions incorporating novel materials, the knowledge base from studies of strongly correlated systems becomes increasingly relevant. In this research, spectroscopic measurements of infrared, optical and ultra-violet reflectivity will be used to obtain conductivity as a function of frequency. Such measurements can reveal the fundamental electronic excitations in systems, including ruthenium oxides, which exhibit novel transport and magnetic phases; Ytterbium compounds, which manifest a phase transition at which the electronic valence changes from integer to non-integer values; and iron silicide, a small energy gap "Kondo" semiconductor with a very high dielectric coefficient at low frequency. Students involved in this research learn to think critically and to carry out careful measurements on modern equipment. For undergraduates this experience provides valuable preparation for graduate school; for graduate students, this training enhances their preparation for a career in teaching, industry or government research. In outreach efforts at K-12 schools with substantial underrepresented populations, the PI uses demonstrations of the phenomena of strongly correlated systems (e.g. magnetism and superconductivity) to embellish presentations on research and education and careers in science.
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1 |
2000 — 2003 |
Cheetham, Anthony (co-PI) [⬀] Parise, John (co-PI) [⬀] Billinge, Simon J. L. Egami, Takeshi [⬀] Louca, Despina (co-PI) [⬀] |
N/AActivity Code Description: No activity code was retrieved: click on the grant title for more information |
Upgrading of a Neutron Diffractometer At Los Alamos Neutron Science Center For Materials Research and Education @ University of Pennsylvania
This instrument development award from the Instrumentation for Materials Pesearch program allows the to the university of Pennsylvania to upgrade the Neutron Powder Diffractometer (NPD) at the Los Alamos Neutron Science Center (LANSCE) to a world-class high-resolution diffractometer for materials research and education. With this upgrade the beamline will have a unique capability for simultaneous high-Q (momentum transfer) crystallographic analysis as well as the real-space atomic pair-density function (PDF) analysis. The data acquisition rate at high angles will increase by a factor of five by adding a large backscattering detector module, upgrade computers and install a beam-chopper. The upgrading of NPD will have wide-ranging educational impact. This fivefold increasing in the data collection rate will create more research opportunities for graduate students from five different institutions. Graduate students will also participate in the calibration task and development of software, and thus acquire precious experience of setting up a large instrument at a national facility. This project will significantly contribute to increasing the university users. ***
The power of pulsed neutron powder diffraction method in materials research is widely recognized. It is capable of determining the atomic structure of complex materials with high accuracy, thus providing basic information vital to materials science and technology. This award will allow the University of Pennsylvania to carry a very cost-effective upgrade of the Neutron Powder Diffractometer (NPD) at the Los Alamos Neutron Science Center (LANSCE) to a world-class high-resolution diffractometer for materials research and education. This will allow a dramatic improvement of the data collection rate, by a factor of five. Upgrading this beamline will have significant impact on graduate education and training at five different institutions. This will help contribute to overcome a critical shortage of trained scientists in neutron scattering in the US. The IMR award is significantly leveraged using funds from LANSCE. %%%
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0.936 |
2002 — 2006 |
Thorpe, Michael Kanatzidis, Mercouri (co-PI) [⬀] Pinnavaia, Thomas [⬀] Mahanti, Subhendra Billinge, Simon J. L. |
N/AActivity Code Description: No activity code was retrieved: click on the grant title for more information |
Disordered Oxidic and Non-Oxidic Mesostructures @ Michigan State University
This renewal team award made to Michigan State University by the Advanced Materials Program in the Division of Chemistry is to study oxide and non-oxide mesoporous structured materials. With this award, Professor Pinnavaia and a team of other senior scientists with expertise in complementary research activities in synthetic inorganic chemistry, theoretical and experimental condensed matter physics, structural modeling and electronic structure calculations, and charge transport and thermal transport characterization will study the following: the oxide mesostructured materials; aluminosilicate mesostructure assembly from zeolite seeds and fragments with intrinsic acidic and hydrothermal stabilities; preparation of organofunctional mesostructures, wherein more than half of the framework metal atom centers are linked to accessible and reactive organic groups; mesostructure carbon replication for optically active monoliths using phase transfer assembly techniques with mesostructured silica as templates; and related experimental and theoretical studies for the assembly mechanisms and to elucidate the fundamental relationships between structure and performance properties of disordered oxidic mesostructures. This team will also study different chalcogenide mesoporous materials that act as the "inside-out" versions of array of quantum dots, narrow-gap semiconductors, biological iron sulfide clusters; and other electronically active, mesoporous chalcogenide solids with highly ordered pores yielding a variety of new materials with novel shape-selective redox, optical and electrical properties. The synthetic approaches will be complemented by characterization, modeling and theoretical calculations.
With this award, a team of scientists with expertise in synthetic inorganic chemistry, theoretical and experimental condensed matter physics, structural modeling and electronic structure calculations, and charge transport and thermal transport characterization will study oxide and non-oxide mesoporous materials. Active industrial collaborations for potential applications of these materials as catalysts will be part of these research activities. In addition, this highly collaborative effort will bring together materials scientists, chemists, condensed matter physicists and structural and theoretical scientists, and will provide educational and research opportunities for graduate and undergraduate students, postdoctoral associates and visiting scientists.
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1 |
2003 — 2008 |
Thorpe, Michael Kanatzidis, Mercouri (co-PI) [⬀] Petkov, Valeri Billinge, Simon J. L. |
N/AActivity Code Description: No activity code was retrieved: click on the grant title for more information |
Nirt: Frg: Structure of Nanocrystals @ Michigan State University
This NSE Nanoscience Interdisciplinary Research Team (NIRT) focuses on one of the central problems in nanoscience research: How to determine the atomic structure within nanosize particles. This is an important issue because conventional crystallographic techniques are often rendered useless by the nanometer range of the atomic order. This project will develop novel approaches, particularly the atomic pair distribution function (PDF) method, for the study of nano-scale structure. These methods will be integrated with modern x-ray and neutron facilities via fast computer algorithms. The techniques will be applied to nanocrystalline materials, many of which have potential for technological applications. A goal of the project is to use the structure data in a kind of feedback loop involving modeling and synthesis to improve the properties of the materials under study. These include V2O5 xerogels and nanotubes, MoS2 and WS2 nanotubes and nanocrystals, passivated gold nanoclusters in dense forms and synthesized in biomimetic scaffolds, mechanically prepared GdAl2 nanomagnets, pharmaceutical drugs in amorphous and nanocrystalline form, alkali metal catalyzed nanocrystalline carbon and electronic nano-phase-separation in correlated-electron oxides. Facilities and software will be developed and made available via workshops to the broad community with interests in the structural properties of nanoparticles. The research is integrated with education, from undergraduate to post-doctoral level. This training includes laboratory research as well as sophisticated on-site experiments at national user facilities for synchrotron x-ray and neutron research.
This NSE Nanoscience Interdisciplinary Research Team (NIRT) focuses on one of the central problems in nanoscience research: How to determine the atomic structure within complex, nanosize particles and materials. Here, conventional tools for measuring atomic structure, x-ray and neutron crystallography, often fail. This project will address this shortcoming by developing novel methods that make use of modern national facilities and advanced high-speed computing to to determine atomic arrangements in nano-materials. The national facilities provide the unprecedented power of x-rays and neutrons that is required. This NIRT combines researchers with the expertise in novel structure determination methods with synthetic chemists and chemical engineers. Knowledge gained from the structural studies will be fed back into the sample synthesis steps to engineer nanostructured materials that have improved functionalities. An important aspect of the project is to create infrastructure in the form of dedicated facilities and software that can be used by others who wish to carry out similar investigations. New researchers will be trained through hands-on workshops, collaboration on specific projects, and by training graduates and undergraduates. The students will broaden their research experience by spending periods working in different investigators' laboratories and collaborating on experiments at national facilities. This will prepare them for careers in nanoscience and engineering in academe, industry, and government.
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1 |
2006 — 2008 |
Billinge, Simon J. L. |
N/AActivity Code Description: No activity code was retrieved: click on the grant title for more information |
Cyber-Infrastructure For Materials Science Workshop, Arlington, Va, May 23-25, 2006 @ Michigan State University
The combination of high-performance computing, networked access to instruments and national facilities, rapid access to databases, grid computing and other technologies are collectively becoming known as Cyberinfrastructure. This is an area of very intense interest throughout the scientific community, and specifically for the research communities supported by the Division of Materials Research. Exactly how the promise of Cyberinfrastructure will be utilized in different areas of science varies with the needs of different communities. The purpose of this workshop is to identify how Cyberinfrastructure will be best utilized by the researchers and communities supported by DMR, and to suggest strategies for integrating Cyberinfrastructure into DMR research proposals, and into the comprehensive Cyberinfrastructure plan being developed by NSF.
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1 |
2007 — 2012 |
Ruan, Chong-Yu (co-PI) [⬀] Billinge, Simon J. L. |
N/AActivity Code Description: No activity code was retrieved: click on the grant title for more information |
Collaborative Research: Frg: Beyond Crystallography: Structure of Nanostructured Materials @ Michigan State University
Non-technical abstract:
A holy grail of nanotechnology is to design and build a material with some desirable property by engineering the atomic structure at the nanoscale. A huge impediment to this is the nanostructure problem: the fact that the established quantitative methods for determining atomic structure fail for nano-sized objects. This project addresses this problem with a collaboration of experiment and theory. The experiments utilize the intense beams of x-rays and neutrons available at US national user facilities combined with novel computational approaches for extracting reliable structural information from the data. In addition the local structure of intermediate states will be studied using ultra-fast femtosecond time-resolved electron diffraction, coupled to the same computational infrastructure, allowing us for the first time to probe quantitatively the local structure of excited states of nanoparticles. In this study a number of scientifically and technologically interesting materials will be studied, including quantum-dot nanoparticles and phase-change materials used in writable CD and DVDs. However, the theoretical and methodological developments will be made available to the wider scientific and educational community in the form of freely available software so the methods can be widely applied. In addition to training graduate and undergraduate students in state-of-the-art research, nanotechnology will be taken to the classroom in grades 6-12 and new hands-on nanotechnology modules will be built in collaboration with Everett High School, an inner city Lansing high school. A new curriculum and course content for an AP course will be developed with their active participation. This project is co-supported by the Condensed Matter Physics and Solid State Chemistry programs.
Technical abstract:
A holy grail of nanotechnology is to design and build a material with desirable properties by engineering the atomic structure at the nanoscale. A huge impediment to this is the nanostructure problem: the fact that the established quantitative methods for determining atomic structure fail for nano-sized objects. This collaborative project addresses this by using novel approaches for analyzing and modeling x-ray and neutron scattering data from nanomaterials. The data will be Fourier transformed to obtain the atomic pair distribution function (PDF) which will be modeled using novel approaches that will be developed such as encoding chemical information as geometrical constraints in the model. The analysis will be extended to electron diffraction data and combined with ultrafast techniques to study local structure quantitatively on femtosecond time-scales. The systems under study include novel electronic and optical materials such as low-dimensional charge-density wave tellurides, quantum-dot nanoparticles and phase change materials that are used in writable CDs and DVDs. The methods developed here will be made available to the broad community of nanotechnology scientists through training and free software. In addition to training graduate and undergraduate students in state-of-the-art research, nanotechnology will be taken to the classroom in grades 6-12 and new hands-on nanotechnology modules will be built in collaboration with Everett High School, an inner city Lansing high school. A new curriculum and course content for an AP course will be developed with their active participation. This project is co-supported by the Condensed Matter Physics and Solid State Chemistry programs.
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1 |
2010 — 2015 |
Uemura, Yasutomo [⬀] Billinge, Simon J. L. Pasupathy, Abhay (co-PI) [⬀] Weitering, Hanno Dai, Pengcheng (co-PI) [⬀] |
N/AActivity Code Description: No activity code was retrieved: click on the grant title for more information |
Pire: International Consortium For Probing Novel Superconductors With Neutrons, Muons, Photons and Stm
This PIRE project forms an international consortium of leading superconductivity researchers from the U.S., Japan, Canada, UK, and China to investigate novel superconductors to clarify superconducting mechanisms and properties and develop novel superconducting materials. In conventional electrical systems heat is generated by friction as electrons collide with atoms and impurities in the wire, a property that is ideal for appliances such as toasters or irons but not for most other electrical applications. Superconductivity can be thought of as "frictionless" electricity whereby electrons glide unimpeded between atoms, thus vastly improving the conductor's energy efficiency. To date this has only been achieved at extremely low temperatures; the challenge is to harness this phenomenon at or near room temperature and at high electrical currents. This project will fill gaps in our current understanding of superconductivity, reconcile current theories, and advance the development of better materials for fast-performing devices and cost-saving electric motors, generators, and power transmission lines.
The project links leading materials experimentalists and eminent theorists in a study of FeAs, CuO, CeCoIn5, and URu2Si2 superconductors using powerful experimental probing techniques including neutron scattering, muon spin relaxation, X-ray scattering, Raman spectroscopy, and scanning tunneling microscopy. These advanced methods allow elucidation of the phase diagrams of these important new materials of which some significant aspects are currently unknown. The PIRE team will explore the parameters affecting the highest temperature at which a certain material is superconducting and ways of increasing that temperature so that superconductivity will not require such expensive refrigeration. Some anomalies in the superfluid density and specific heat discontinuities, inconsistent with the standard theory of superconductivity, will also be investigated both experimentally and theoretically.
International collaboration is essential for this work because it will provide U.S. scientists and students with access to critical world-class accelerator-based facilities available in the UK and Canada but not in the U.S., to high quality specimens fabricated in China and Japan, and to first-rate scientific expertise from all countries. Combining and comparing the results of multiple probes on the same high-quality specimens will significantly improve the accuracy of data. Face to face collaboration of theorists and experimentalists focused on key concepts will facilitate the translation of mathematical theory into realistic and effective models and materials. The project places great emphasis on training students and early career scientists. Students and postdoctoral researchers will undertake 3-6 month research visits to work on superconducting mechanisms at foreign sites, where they will also receive language and cultural training. The project will actively recruit minority students into the sciences via workshops for high-school students and teachers from disadvantaged schools in New York and via an outreach program on superconductivity and scanning tunneling microscopy. High school and undergraduate students will gain valuable beam-time experience through the project, and female students, who are as a group underrepresented in the physical sciences, will be provided valuable mentoring from four female leading scientists on the team. The PIRE team will also develop a contemporary, internet-based set of solid state physics lectures and a text book on introductory solid state physics that reflect current knowledge in condensed matter physics and related experimental techniques.
The project will strengthen and internationalize materials research programs at the U.S. institutions and engage more U.S. students in international research collaborations. It will place Columbia University and its students and faculty at the core of a research and education partnership with extensive research collaborations, teaching cooperation, and frequent reciprocal research visits for participating faculty and students. Impacts extend beyond the PI and his institution, including providing U.S. students with research opportunities at two Department of Energy U.S. National Laboratories (Oak Ridge and Los Alamos) and training of early career scientists at the UK's ISIS and Canada's TRIUMF facilities, both of which will build the core workforce for new probing facilities currently under construction in the U.S. and Japan. This PIRE project will build upon an existing Inter American materials science network (CIAM) and forge a foundation for long-term research and educational collaborations among scientists and institutions in the five participating nations, all advancing the state-of-the-art in superconductivity and its applications.
Participating U.S. institutions include Columbia University (NY), University of Tennessee at Knoxville, and the Department of Energy's Oak Ridge (TN) and Los Alamos (NM) National Laboratories. Foreign institutions include Institute of Physics - Chinese Academy of Sciences, University of Bristol (UK), the UK Science and Technology Facilities Council's ISIS facility, McMaster University (Canada), TRIUMF Canada's National Laboratory for Particle and Nuclear Physics, Tokyo University (Japan), Osaka University (Japan), Tohoku University (Japan), and the National Institute of Advanced Industrial Science and Technology (AIST) (Japan).
This award is co-funded by the Office of International Science and Engineering and the Division of Materials Research.
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0.954 |
2011 — 2014 |
Haile, Sossina (co-PI) [⬀] Green, Peter Billinge, Simon J. L. |
N/AActivity Code Description: No activity code was retrieved: click on the grant title for more information |
Joint Us - Africa Materials Science Institute (Juami)
A school on materials for solar energy conversion is being organized to take place in Addis Ababa, Ethiopia, in June 2012, with local support from Addis Ababa University. Graduate students and early career researchers from various African nations and the US participate in an instructional program taught by renowned instructors/researchers from Africa and the US. In addition to the instructional program covering a current topic in materials research, a primary objective of the school is to serve as pilot test for a more comprehensive effort in the form of a series of US-Africa winter/summer schools with the goal of developing and sustaining scientific collaborations and exchange opportunities between African and US materials researchers. The initial focus will be on East Africa where the need and hence potential impact are high.
Approximately 50 student participants from the US and Africa, identified through a competitive process, and 10 instructors participate in the two-week school. The school contributes to the long term goal of: (1) building knowledge and capabilities in materials research cooperation between the US and African nations; (2) establishing international collaborations and exchanges; (3) teaching cutting edge research topics to US and African researchers; (4) increasing scientific awareness and communication internationally. These interactions not only personally enrich the school participants but also enhance materials research and education in both Africa and the US.
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0.954 |
2012 — 2014 |
Billinge, Simon J. L. |
N/AActivity Code Description: No activity code was retrieved: click on the grant title for more information |
Collaborative Research: Scientific Software Innovation Institute For Advanced Analysis of X-Ray and Neutron Scattering Data (Sixns)
SUMMARY
The Office of Cyberinfrastructure, Division of Materials Research, and Chemistry Division contribute funds to this award.
This award supports a conceptualization effort to design a Sustainable Software Innovation Institute to elevate the level of scientific computing in X-ray and neutron scattering science. This conceptualization project will define the priorities of users and facilities to serve a significant fraction of the community of 14,000 annual users of X-ray and neutron scattering facilities in the U.S. The Institute aims to adapt modern methods of computational materials science to predict scattering from materials. It would incorporate these software tools into workflows for scattering scientists, giving them new pathways to scientific discovery.
Since 1980, the performance per dollar of computer hardware has increased by a factor of 100 every decade. Over the same time period, this million-fold improvement has been closely matched by the increased brilliance of X-ray sources, and in the past decade the performance of neutron sources has increased by a factor of ten. These improvements should be multiplied by comparable factors to account for improvements in software and methods of computational science, and for major improvements in optics and detectors for X-rays and neutrons. These enormous advances in computing and in scattering have occurred independently. Today there are exciting opportunities for combining them to do new science, and there is a growing body of work in computational scattering science that does so. Today this is only a small fraction of the work done by users of the synchrotron and neutron sources in the U.S., but it accounts for a disproportionately large fraction of high impact publications.
The conceptualization process will shape and assess envisioned activities of the Institute in the areas of workflow, uncertainty quantification, new avenues for discovery, and education.
An important activity of the Institute will involve developing new computational workflows that open channels for discovery in scattering science. This can be as direct as offering a common environment for comparing results from experiment to results from computational materials science. Computing also facilitates the combined analysis of information from different types of experiments, linked by an underlying model of the structure and dynamics of a material. Such a combined approach requires the assessment of uncertainties in the model using mathematical methods that are not yet standard practice in scattering science. This conceptualization project will develop a path to obtaining appropriate uncertainty analysis tools for a computationally enabled scattering science.
Workflows that include calculations of the structure and dynamics of materials can allow experimental results to be interpreted on a more fundamental level, letting scientists explore properties that are not measured directly by experiment opening new avenues to discovery.
This project supports aspects of the Materials Genome Initiative.
The Institute will bring materials simulation to train the next generation of scattering scientist. The Institute aims to broaden participation, particularly of women in computational science.
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0.954 |
2015 — 2018 |
Du, Qiang (co-PI) [⬀] Billinge, Simon J. L. Hsu, Daniel (co-PI) [⬀] |
N/AActivity Code Description: No activity code was retrieved: click on the grant title for more information |
Dmref: Deblurring Our View of Atomic Arrangements in Complex Materials For Advanced Technologies
DMREF: Deblurring our View of Atomic Arrangements in Complex Materials for Advanced Technologies
Non-technical Description: As we try and find new technologies to solve some of mankind's toughest challenges such as abundant sustainable energy, environmental remediation, and health, we are increasingly seeking more and more complex materials. We already have devices that turn sunlight into electricity and use sunlight to split water into precious hydrogen fuel, but issues such as device efficiency and cost mean that the current technologies cannot be taken to the vast scale needed for our modern needs. This puzzle may be solved by the use of advanced materials that perform their tasks - energy conversion, cancer cell killer, or whatever it may be - with greater efficiency. This is inevitably leading us towards more complicated materials that consist of many different chemical elements and have engineered structures on multiple different length-scales from the atomic to the nano- and meso-scales all the way to macroscopic scales. The problem is that, because of their complexity, it becomes very difficult to even characterize these materials when we have made them, let alone design and engineer them at the nanoscale. Our usual tools based on the scattering of x-rays by crystals stop working for such nanoscale structures. The problem is not that we lack powerful enough x-ray beams. The problem is that the x-ray scattering signal from these complicated materials doesn't contain enough information to allow us to find a unique structure solution. It is as if we are looking at complex patterns of atomic arrangements through blurry, steamed up glasses. This project will bring greater clarity to this situation by marrying together advances in applied mathematics from diverse areas such as image recognition, information theory and machine learning, which are having transformative impacts in commerce, law enforcement and so on, and applying them to the problem of recognizing atomic arrangements in materials of the highest complexity.
Technical Description: The approach will to solve multi-scale structures of materials by marrying together the latest advances in the processing of x-ray scattering data from nanomaterials, such as atomic pair distribution function (PDF) analysis, with other sources of input information such as small angle scattering, EXAFS and other spectroscopies, as well as inputs from first principle theory such as DFT, but place them in a rigorous mathematical framework and a robust computational framework such that the information content in the data may be utilized to the greatest extent possible whilst taking into account uncertainties from statistical and systematic uncertainties. The mathematical framework will utilize the latest developments in stochastic optimization, uncertainty quantification including function-space Bayesian methods, machine learning and image recognition.
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0.954 |
2015 — 2018 |
Haile, Sossina [⬀] Green, Peter Billinge, Simon J. L. |
N/AActivity Code Description: No activity code was retrieved: click on the grant title for more information |
Joint Us-Africa Materials Advanced Studies Institute @ Northwestern University
Non-technical Abstract: With support from the Office of Special Programs in the Division of Materials Research and the Office of International Science and Engineering, the Joint U.S.-Africa Materials Advanced Studies Institute is a two-week educational institute that serves to connect materials students and researchers in the United States with those in Africa and other parts of the developed world. It will benefit U.S. participants because it will immerse them in a rich, transcontinental network of collaborators from Africa and Europe. The June 2016 school on "Materials for Sustainable Energy" will enable them to explore shared scientific challenges and to help co-generate new knowledge and innovative solutions with colleagues who bring different national, cultural and institutional perspectives. World-renowned experts drawn from the United States, Africa and Europe will teach the courses and provide opportunities for hands-on learning. The institute, part of an ongoing effort called the Joint Undertaking for an African Materials Initiative (JUAMI), promises to strengthen the capacity of the African Materials Science community by providing short-term graduate level training of African students and researchers by some of the world's top scientists during the two-week school in Arusha, Tanzania.
Technical Abstract: Motivated by the need to develop and sustain positive international scientific relationships between the United States and African scientific communities, the Joint U.S.-Africa Materials Advanced Studies Institute employs a unique format to address four primary concerns: the creation of new knowledge and innovative solutions through cross-cultural collaborations, the need for U.S. graduate students and faculty to be engaged in international research collaborations and networks, the value to the United States of remaining a desired collaboration partner for African counterparts, and the need for graduate level training in materials science in Africa. This two-week school, which follows on earlier such schools, will focus on "Materials for Sustainable Energy", a topic at the frontier of materials research, with lectures offered by world-renowned experts recruited both internationally and locally. The curriculum includes directed hands-on activities, lectures, and the preparation/presentation of group proposals that give rise to ongoing cross-cultural collaborative research projects. Experts from the Searle Center for Advancing Learning and Teaching at Northwestern University will provide ongoing assessment to quantify educational outcomes and improve pedagogy and program structure. The 2016 school takes advantage of JUAMI's existing clearing house to connect researchers and resources across international boundaries. The institute's unique format, essentially a hybrid between a state-of-the-art conference, advanced seminars and hands-on learning opportunities, augmented with a virtual gathering place, is key to achieving mutual benefit for the United States and for Africa. This advanced studies institute will also tap into the rich talent pool in Africa, focusing that potential on a topic of great importance to Africa, the United States and the world. By building and sustaining links with African students, researchers and institutions, this institute and JUAMI's ongoing efforts could also prove valuable for recruiting excellent students to the United States for graduate study.
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0.945 |