Anton Van der Ven - US grants

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.

TECHNICAL SUMMARY:
This CAREER award supports an integrated computational research and education program to develop a rigorous formalism to predict phase stability and diffusion in multi-component crystalline solids susceptible to both order-disorder phenomena and structural phase transformations. The PI aims to generate a theoretical and computational framework for the first principles prediction of phase stability, diffusion and phase transformation kinetics in alloys, oxides and semi-conducting compounds that are simultaneously susceptible to order-disorder reactions as well as structural transformations. This will open the way to a truly first-principles prediction of the thermodynamic properties of most technologically important multi-component solids. The elucidation of the coupling between configurational and anharmonic vibrational excitations will pave the way for the discovery of new phase-change materials for memory storage, electrochemically activated shape-memory materials and thermoelectrics optimized to have a low thermal conductivity. The development of a first-principles formalism for substitutional diffusion will allow a rigorous characterization of diffusion during phase transformations of multi-component solids and lead to a better understanding of degradation mechanisms in hetero-structures used in structural and micro-electronics applications. An additional outcome of this effort will be implementing the computer modeling capabilities in the form of user-friendly software for the first-principles prediction of thermodynamic and kinetic properties to serve the goals of both research and education.

The project will connect existing computational power available to students with algorithms and modeling capabilities developed in the research effort to provide students with unprecedented access to user-friendly atomistic simulation software. Course development is undertaken to fulfill the educational benefit of this capability to solve real materials problems at the macroscopic length-scale. PI will be developing a novel undergraduate course that combines essential concepts and tools from solid-state physics with statistical mechanics with an emphasis on real materials. This course will cover the basics of solid-state physics and reinforce concepts by having students calculate and explore electronic properties with user-friendly ab initio electronic structure codes. The educational component will expand to cover elementary concepts of statistical mechanics and its role in coupling the Schroedinger equation to thermodynamics. This allows treatment of the partition function, thermodynamic averages and a statistical mechanical interpretation of entropy. To enhance the research experience students will apply the tools learned in class to a problem they design in material science.

NON-TECHNICAL SUMMARY:
This CAREER award supports an integrated computational research and education program to develop a rigorous formalism to predict stability and dynamics of crystalline materials. This PI aims to generate a theoretical and computational framework for the prediction of stability, diffusion and dynamics in alloys and other compounds starting from only the knowledge of the identity of the constitutent atoms. This opens the way to true prediction of the thermodynamic properties of most technologically important multi-component solids. The research paves the way for the discovery of new materials for memory storage, electrochemically activated shape-memory materials and thermoelectrics.

An additional outcome of this effort will be software for the first-principles prediction of thermodynamic and kinetic properties to serve the goals of both research and education. Course development is undertaken to fulfill the educational benefit of this project. This includes developing a novel undergraduate course that combines essential concepts and tools from solid-state physics with statistical mechanics with an emphasis on real materials. This course will cover the basics of solid-state physics and reinforce concepts by having students calculate and explore electronic properties with user-friendly electronic structure codes. The educational component will expand to cover elementary concepts of statistical mechanics and its role in thermodynamics. To enhance the research experience students will apply the tools learned in class to a problem they design in material science.

Materials are increasingly being applied in devices that derive their function from small-scale, and even nanometer-scale, features. Examples include advanced battery materials and quantum wires proposed for use in next generation opto-electronics. Features on these scales are subject to profound changes over time due to the thermally induced motion of atoms. The focus of this project is to develop the computational tools referred to as "meta-codes," that are required for predicting the way these features evolve with time. These meta-codes allow researchers to consider these problems by integrating knowledge obtained from the smallest scales, on which electrons control atomic interactions, to the largest scales, on which elastic interactions drive features to form or dissolve with time. Thus, the aim of the project is to build an automated, top-down way of working that naturally integrates tools from quantum mechanics, statistical physics and continuum elasticity for the computational design of materials.

The broader impact of this work arises from the development of an approach that integrates chemistry, physics and mechanics, and that can be used to refine our understanding of how a wide variety of materials systems evolve when there exist large spatial variations in composition and stress. The intellectual impact comes both from an increased understanding of how to develop meta- codes to undertake multi-scale modeling and from a deeper understanding of the energy storage and electronic materials studied with these novel tools. The projects includes active participation of students at the undergraduate, graduate and postdoctoral level, and incorporates a series of outreach activities that leverage those ongoing in the involved institutions.

This award is part of the Cyber-Enabled Discovery and Innovation program, and the recipients are Professors Michael Falk of Johns Hopkins University, Krishnakumar Garikipati and Anton Van der Ven of the University of Michigan Ann Arbor.

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.

Non-technical Description: Many technologies rely on heterostructures made of materials with very different chemistries. Examples include (i) turbine blades in jet engines, (ii) microelectronic applications that rely on semiconductor-oxide heterostructures and (iii) electrochemical energy storage devices such as all solid-state batteries. Heterostructures are often out of equilibrium due to the close proximity of very different chemistries. This results in the evolution of the heterostructure with a concomitant degradation of its functional capabilities over time. Predicting the evolution of heterostructures consisting of widely differing chemistries remains one of the biggest challenges in materials science and requires a description of processes that span widely varying length and time scales. The processes that dominate heterostructure evolution are common to most other non-equilibrium processes in the solid state. This project will lead to the development of an openly distributable framework that rigorously integrates theory, experiment and computation to predict and elucidate the evolution of complex materials heterostructures. It will address an important challenge within the Materials Genome Initiative of linking the electronic structure of the constituent chemistries of a complex materials system to its behavior at technologically relevant length and time scales.

Technical Description: The aim of this project is to develop a rigorous framework and accompanying predictive infrastructure that integrates multi-scale computation with precise experimental characterization to predict and elucidate the evolution of complex heterostructures and multi-phase coexistence. A specific focus will target the measurement and prediction of thermodynamic and kinetic properties of individual and combined oxidation processes in selected model alloys. The methods to be developed and integrated will be more generally applicable to evolving multi-phase coexistence between metallic, semiconducting and insulating phases, where evolution requires atomic diffusion, electron transport, phase nucleation and growth coupled with interface migration. The activity will focus on model systems presenting a clear case for benchmarking and validating multiscale models that bridge descriptions of atomistic processes with continuum length scales. A major objective is to define design criteria for the stability and evolution of oxide/metal structures. Experimental measurements will be tightly integrated with modeling tasks, providing both input and validation. While the emphasis is on oxidation in model systems that exhibit a range of dynamic phenomena involving interfaces between different phases, the tools and integrated research methodology will be applicable to any dynamically evolving heterostructure system coupling phase evolution with atomic and electronic transport. This includes batteries, fuel cells, and corrosion processes.

NON-TECHNICAL SUMMARY

Remarkable levels of sophistication have been reached in linking properties of a given material to its microstructure, crystal structure and electronic structure. A substantially bigger challenge, though, is predicting the dynamic evolution of a material taken out of equilibrium and determining what external stimuli must be imposed to shepherd the material into a desired end state. The desirable properties from a particular chemistry are usually manifested in metastable crystal structures and microstructures rather than in the true equilibrium state of that chemistry. In many applications it is necessary to know how a material in a particular state will evolve over time either because it is metastable or unstable, such as in high temperature applications, or due to changing boundary conditions, as in electrochemical energy storage applications.

This award supports computational research and education to develop highly automated statistical mechanical software tools that will be used to predict materials properties and greatly enhance the ability to design materials for high temperature and non-equilibrium applications from first principles. Areas where such tools will prove invaluable include the design of new (i) structural materials for aerospace applications and large-scale power generation plants, (ii) electrode and electrolyte materials for electrochemical energy storage, (iii) materials for thermoelectric applications and (iv) materials for shape memory applications. The project will also involve the education and training of graduate students in computational materials science, a field that is increasingly recognized as invaluable in the design and rapid implementation of new materials.

TECHNICAL SUMMARY

This award supports research and educational activities aimed at extending the existing thermodynamic and kinetic foundations that underpin phenomenological descriptions of non-equilibrium processes in the solid state. This will be realized by two activities: (i) the development of statistical mechanical computational tools to automate the calculation of a wide variety of thermodynamic and kinetic properties that are essential in the description of materials evolving out of equilibrium and (ii) the development and application of new statistical mechanical theoretical methods to enable the prediction of high temperature properties of multi-component crystalline solids.

A deep understanding of many high temperature materials and non-equilibrium processes is hampered by a lack of not only quantitative thermodynamic, kinetic and mechanical data, but also a lack of knowledge about qualitative trends in this data. Furthermore, a large class of technologically important high temperature materials cannot be adequately described and understood with current statistical mechanical methods. This research activity will result in highly automated computational statistical mechanical tools to predict free energies and transport coefficients as a function of concentration. Such tools will provide new knowledge about the dependence of a wide variety of materials properties on chemistry and crystal structure. The theoretical focus on high temperature phases will generate fundamental new insights about the vibrational stabilization mechanisms, atomic hop mechanisms and mechanical properties of a large and important class of poorly understood materials used in high temperature applications. The project will also involve the education and training of graduate students in computational materials science, a field that is increasingly recognized as invaluable in the design and rapid implementation of new materials.

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.

This project seeks to advance computational capabilities in materials science by developing new theoretical and computational tools to predict temperature dependent properties of complex crystalline materials containing organic molecules. The recent discovery that hybrid organic-inorganic compounds can achieve remarkable photovoltaic conversion efficiencies has led to the recognition that a fundamental understanding of these complex compounds is urgently needed and that first-principles computational tools are necessary to enable a prediction of their intrinsic materials properties. The room temperature properties of hybrid organic-inorganic compounds are strongly affected by thermal excitations. Important electronic, thermodynamic and kinetic properties of these compounds therefore cannot be predicted directly with quantum mechanical approaches alone, but require statistical mechanics tools that account for the effects of temperature. A major objective of this project is the development of highly automated statistical mechanics software tools to predict materials properties where disorder due to alloying, atomic vibrations and molecular rotations are rigorously accounted for. These tools will greatly enhance the ability to predict the properties of complex materials from first principles, thereby enabling the directed design of a broad class of new materials with applications in a wide variety of technologies, including energy conversion and storage, carbon capture and organic electronics. The fundamental scientific insights to be generated by this study on hybrid organic/inorganic compounds will lead to invaluable design principles to enable the further improvement of these compounds for photovoltaic applications. The proposed activity will also educate and train graduate students in computational materials science, a field that is increasingly recognized as invaluable in the design and rapid implementation of new materials.

Modern first-principles electronic structure methods have reached a remarkable level of accuracy and ease of use, making them invaluable tools in the design of new materials. Electronic structure methods by themselves, however, do not explicitly account for the role of temperature on thermodynamic and kinetic properties. The properties of many promising materials for energy storage and conversion applications and for transportation applications depend sensitively on temperature due to large entropic contributions arising from atomic-scale excitations and disorder. Most materials of technological relevance are characterized by configurational disorder due to alloying and many high temperature phases are dynamically stabilized by large anharmonic vibrational excitations. Entropic contributions to equilibrium and non-equilibrium properties are especially important in a new class of hybrid organic-inorganic perovskites that show great promise as photovoltaic materials. These compounds belong to a class of crystalline materials that can host molecular species in large interstitial cages and exhibit a wide range of atomic and molecular excitations already at room temperature. Optimal photovoltaic properties are achieved by alloying on all three sublattices of the ABX3 perovskite crystal, leading to configurational disorder in addition to molecular and vibrational excitations. A statistical mechanics approach is therefore essential to accurately predict the electronic, thermodynamic and kinetic properties of these materials. The aim of this project is to develop a statistical mechanics framework and an accompanying highly automated software infrastructure that rigorously accounts for all relevant configurational, vibrational and molecular degrees of freedom in crystalline solids containing interstitial molecular species. The prediction of finite temperature thermodynamic and kinetic properties will rely on effective Hamiltonians that serve to extrapolate highly accurate first-principles electronic structure calculations within Monte Carlo simulations. A major activity of the project is the creation of a highly automated statistical mechanics software package called a Clusters Approach to Statistical Mechanics (CASM) to predict the finite temperature properties of multicomponent crystalline materials from first principles. The application of these tools in a first-principles study of alloyed hybrid organic-inorganic perovskites will generate a fundamental scientific understanding of the relative importance of the various atomic and molecular excitations on electronic structure, phase stability and ionic transport properties.

Nearly every metal and alloy system is susceptible to reaction with air to form an oxide. The oxidation processes leading to scale formation often occur in an uncontrolled manner, resulting in corrosion and metal degradation. In some instances, however, oxidation can be managed in a way to produce a protective scale that makes the alloy resistant to degradation in reactive environments. The oxidation of metals and alloys can also be exploited as routes to synthesizing new materials for wide ranging functional applications such as catalysts, Li-ion batteries and photovoltaics. Oxidation is among the most challenging non-equilibrium processes to model and predict. This Designing Materials to Revolutionize and Engineer our Future (DMREF) award supports basic research directed at developing the scientific foundation necessary to predict oxidation of high performance alloys. It will lead to the development of a suite of integrated modeling and experimental tools that will enable the rational and directed design of superior alloys for wide ranging aerospace, automotive, biomedical and energy conversion applications. The close collaboration with ATI, a leading manufacturer of advanced alloys, will ensure that the scientific outcomes of this project have a viable path for impacting technology. This work will impact education, science, and technology in a cross-cutting effort by: 1) providing an open framework integrating theory, experiment and computation to enable the design of higher-performance alloys with controlled oxidation behavior; 2) exposing students and professionals to cutting-edge modeling, synthesis and characterization tools, thereby preparing them for future careers in STEM fields; and 3) impacting other fields where oxidation and corrosion are significant issues. The program will promote the participation of students and professionals from underrepresented groups in an open learning setting.

Non-equilibrium materials processes such as the oxidation of metals and alloys remain poorly understood and lack robust theories that link macroscopic behavior to properties at the electronic structure scale. This research program seeks to develop and apply a framework that integrates first-principles statistical mechanics approaches, continuum mechanics, phase transformation simulation tools and state-of-the-art experiment to enable (i) the discovery of predictive theories of non-equilibrium processes such as oxidation and (ii) the rational and directed design of new alloys with controlled oxidation behavior. Computational approaches will be developed that link the atomic and electronic structure scales with the continuum scales. These approaches will be tightly integrated with experiment (synthesis and characterization), which will serve to validate predictions and inform model/theory development. The resultant multi-scale infrastructure will enable the development of a mechanistic understanding of non-equilibrium processes and will be applied in a study of the oxidation of Ti alloys to generate the scientific knowledge base and understanding needed to design alloys that have prescribed oxidation behavior. This activity, in collaboration with the industrial partner, will lay the scientific foundation to enable the design of new Ti alloys that form protective scales and that are not susceptible to oxide decomposition and dissolution reactions due to the highly reactive nature of Ti.

Non-technical description: This project will develop and maintain a public website for the National Science Foundation's (NSFs) Designing Materials to Revolutionize and Engineer our Future (DMREF) program. The DMREF program has built a solid base of materials research that has been accelerated through the use of the computationally-led and data-driven principles promoted by the Materials Genome Initiative (MGI). One of the goals of MGI is to render the digital outputs of DMREF funded projects available and useful to the community. In order to increase the impact of DMREF research, it is critical to increase its visibility through a public website. This website will disseminate the research of the program to the scientific community and the general public. The website will contain a database of DMREF teams and their research topics. Highlights from each of these teams will also be made available through the website. Activities and conferences related to the DMREF program will be posted to the site and archived. Training materials will be made available to facilitate the interdisciplinary training of students and thus contribute to the development of a modern workforce.

Technical description: The goals of the Designing Materials to Revolutionize and Engineer our Future (DMREF) program at the National Science Foundation (NSF) are consistent with the Materials Genome Initiative (MGI) which accelerates the pace of materials research through computationally led and data driven methods. This highly interdisciplinary program coordinates activities with MGI-related efforts funded by other federal agencies. As such, there is a need to connect PIs and their research in real-time. Webpages have become a common tool for conveying information in the modern era. This project will develop and maintain a website for the DMREF program that will contain information about the DMREF teams and their research. In order to increase the impact of future DMREF research, it is critical to increase its visibility through a public website. This website will enable connection between PIs that will lead to the formation of new teams to address contemporary materials research problems. A goal of the MGI and DMREF is to accelerate the transition of materials through the materials development continuum from discovery to deployment. This website will facilitate this process by rendering DMREF research visible to potential industrial partners. The website will also enable students from all levels of education to learn about the DMREF program and provide resources to enable them to prepare for future careers in academia or industry.

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.

This project will accelerate the progress of scientific research by creating a software infrastructure named TINC (The Toolkit for Interactive Computation). TINC will allow scientists to interactively work with very complex information generated by high performance computing (HPC) clusters. It will provide software tools to assist scientists by facilitating virtual experimentation through interactive visualization, speeding up time to discovery. By tying together the scientists' workflow of computation, scientific data analysis in scripting languages, and visualization, TINC will enable new ways of sharing and disseminating results by allowing researchers to share not only their results, but also their interactive workflow as part of their publications. This research will begin its focus on an important and essential need in the materials science community, speeding up time to discovery of new materials through rapid prototyping using computation. The basic science to be generated through the application of the TINC infrastructure is the study of the electrochemical properties of electrode materials for Sodium ion batteries that will help overcome materials challenges that are preventing the commercialization of this promising technology for large-scale grid storage applications. This important proof of concept will facilitate delving deep into the science while focusing on the generalization of the tool to other disciplines as well. The ultimate goal of TINC is to create a new paradigm for high performance computing, facilitating ease of use by tying together interactive visualization with computation. This paradigm shift may facilitate a connection not only to a wider scientific community but also to an informed general public as well through TINC's focus on reproducibility and provenance tracing.

TINC is a computational toolkit that expedites data discovery by improving the interaction workflow in complex data analysis. This improvement is achieved by tightly integrating interactivity, computation and visualization with complex scientific data. By managing the connection between data parameters and on the fly computation, TINC simultaneously tackles the issues of reproducibility and interactive control in the exploration of data with large parameter spaces. With the integration of scripting languages and data notebooks, scientists can study their data with the ease of interactive computation and display. Through a robust caching mechanism it will enable new ways of sharing and disseminating results by allowing researchers to share not only their results, but also their interactive workflow as part of their publications. TINC will tightly integrate interactivity, computation and visualization in the research loop, allowing scientists to more quickly and more deeply understand, compare and validate their data. Thus, TINC will facilitate the merging of complex scientific computational models with high performance interactive visualization and will enable real-time exploration of empirical and theoretical models and large experimental datasets. Provided as a set of python and C++ libraries, TINC will handle parameter space mapping to data, interactive triggering of computation on this parameter space and caching to enable scalability, performance, full reproducibility and data provenance tracking. TINC will be applied to a statistical mechanics study of ionic transport mechanisms and ionic insertion processes in layered intercalation compounds that are candidate electrode materials for Sodium ion batteries. This is of critical importance to the area of materials simulation that focuses on the study of transport mechanisms in alloy systems, where visualizing specific mechanisms experimentally is difficult. TINC will allow computational researchers to propose and verify transport mechanisms in a way not previously possible.

This award by the NSF Office of Advanced Cyberinfrastructure is jointly supported by the Division of Materials Research within the NSF Directorate of Mathematical and Physical Sciences.

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.