Carlos G. Levi - US grants

A Metallurgical Vacuum System with capabilities for melting, casting, and heat treating is acquired. The system is critical to the research programs in materials engineering with special emphasis on solidification processing.

This research effort examines the solidification of intermetallic and ceramic compounds with emphasis on phase selection, subsequent microstructural evolution, solute redistribution, and morphological development. The materials systems selected for study have at least one compound that is ordered up to the melting temperature, but can be disordered or replaced by an alternative structure when supercooling and/or solidification rates are increased. Compounds under study include ordered versions of common binary intermetallic alloys, ternary intermetallics and rock-salt spinel systems. The research combines a variety of experimental techniques with modeling work on nucleation, rapid growth, and heat flow involved in the processing.

This interdisciplinary research will investigate the mechanical behavior of model joints in metal matrix composites and its relationship to defects and microstructural features developed during processing. Research will focus on joint geometries commonly found in designing with advanced materials, including both composite-composite and composite-monolithic combinations. Fiber coatings will be used to control the interfacial characteristics of the composites and to develop an understanding of end effects in weakly and strongly bonded systems. Particular emphasis will be placed on the evolution of defects and relevant microstructural features during diffusion bonding, and their role in deformation micromechanics and properties of the joint. Tests will be conducted at elevated and ambient temperatures under various loading conditions and the results related to emerging constitutive laws developed for monolithic and for composite materials. This research should assist in the construction of predictive models for the behavior of joint systems using the principles of micromechanics and processing science.

9521945 Levi Description: This proposal is for a US-Indo research collaboration between materials scientists Carlos Levi of the University of California, Santa Barbara and Vikram Jayaram of the Indian Institute of Science, Bangalore. The project is entitled "Phase Selection in Ceramic Oxides Under Non-Equilibrium Conditions." The investigators will study the evolution of oxide microstructures in ceramic oxides synthesized under conditions wherein thermodynamic equilibrium is highly constrained. The program will focus on relatively simple binary and higher component systems using techniques with proven potential to bring about substantial metastability. Compositions produced in this manner will be heat treated to study the hierarchy of states by which the non- equilibrium structure evolves towards a more stable one. The primary objective is to enhance the understanding of phase selection processes, their relationship to fundamental forms of metastability, as well as their impact on microstructure evolution through subsequent transformations. Scope: The PIs have extensive experience in this area and have collaborated productively in the past. The bulk of the experimental work will be carried out at the Indian Institute of Science. The US collaborator will provide guidance in the design of experiments and analysis of results, as well as access to atomization and characterization facilities at the UC, Santa Barbara. The research is expected to generate a mutually beneficial interaction with the ongoing research on the synthesis of structural ceramics and functional inorganic oxides at the NSF Materials Research Laboratory at UC. This project will provide a unique international opportunity for a US Post- doc to participate in the experimental research at the IISc in Bangalore. *** This research will investigate small signal stability of electric power systems as affected by the addition of High Voltage DC (HVDC) lines and control devices such as Static Var Compensators (SVC), Power System Stabilizer (PSS) and other Flexible AC Transmission System (FACTS) devices. The objective will be to develop an overall linearized model to include the above mentioned devices and to examine their relative influence on dynamic stability. This research is important in determining the causes of low frequency oscillations and voltage collapse. Both of these are operating problems faced by utilities in both countries. Prof. M.A. Pai, University of Illinois Urbana will collaborate with Profs. D.P. Sen Gupta & L.R. Padiyar, Indian Institute of Science, Bangalore. The research team is exceptional. Prof. Pai is an internationally recognized leader in the use of direct methods for power system stability, Sen Gupta and Padiyar have done state-of-the-art system studies involving FACTS and adaptive PSS. Scope: This research will address a problem in the area of power systems that is of importance in the U.S. and India. While there is much accumulated experience in the U.S., the Indian academic institutions are very good at keeping up with state-of-the-art, and the power industry there quite mature in terms of their absorption of technology. The results expected from this collaboration include research papers, course development at the University of Illinois, and an advanced level monograph emanating from the research. ***

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 award from the Major Research Instrumentation program supports the University of California at Santa Barbara with the acquisition of a state-of-the-art field emission transmission electron microscope (FE-TEM) with capabilities for atomic resolution Z-contrast imaging and spectroscopy. The instrument is crucial to meet needs in ongoing and future research projects in electronic, inorganic, and structural materials, UCSB proposes the acquisition. The needs of the research can be fulfilled with a 200 kV TEM/STEM equipped with a field emission source, high angle annular dark field detector, a 2Kx2K CCD detector, and state-of-the-art electron spectrometer/energy filter. Z-contrast imaging and atomic resolution spectroscopy have been routinely demonstrated on the instrument with a 1.4 Angstrom probe size, 20 picoAmpere beam current, and energy resolution of ~0.7 electron Volts. The acquisition of the proposed FE-TEM will free an existing conventional 200 kV TEM for studies of soft materials.
The acquisition of the new FE-TEM will strengthen the education of students in advanced TEM. Graduate students and post-doctoral researchers are the primary 'hands-on' users of TEM at UCSB. Formal training in TEM is provided in a series of courses is offered in the Materials Department. A new course in advanced TEM that reflects the unique capabilities of a FE-TEM will be offered. The advanced TEM course will include a lab module to provide hands-on training in high-resolution imaging in CTEM and in STEM and in advanced analytical techniques, such as electron energy-loss spectroscopy. Through the Outreach program of the MRSEC, the scientists will work with high school teachers on TEM sample preparation and imaging and thus teach and connect to a broad community of students and teachers.

To meet needs in ongoing and future research projects in advanced electronic, inorganic, and structural materials, UCSB will acquire a state-of-the-art field emission transmission electron microscope (FE-TEM). Such an instrument produces an atomic scale electron probe. This sub-nanometer probe (~2 x 10-10 meters) can be used to image individual atoms and atomic columns with direct information on structure, composition, and bonding. An advanced FE-TEM provides a unique combination of atomic-scale information that is essential for the advancement of nanoscience and nanotechnology.
Graduate students and post-doctoral researchers are the primary 'hands-on' users of TEM at UCSB. Formal training in TEM is provided in a series of courses offered in the Materials Dept. The new FE-TEM will strengthen the education of students in advanced TEM. A new course in advanced TEM that reflects the unique capabilities of a FE-TEM will be offered. The advanced TEM course will include hands-on training in high-resolution imaging in CTEM and in STEM and in advanced analytical techniques, such as electron energy-loss spectroscopy. Through the Outreach program of the MRSEC, UCSB scientists will work with high school teachers on TEM sample preparation and imaging and thus teach and connect to a broad community of students and teachers.

This proposal was received in response to the Sensors and Sensor Networks Solicitation, NSF 04-522, category Individual Investigator Proposals.

Society today relies on gas turbine engines for both the generation of electricity and aircraft propulsion. To increase the overall energy efficiency as well as minimize maintenance, there is a drive to develop new coatings, sensors and controls. The focus of our research is on high-temperature thermal barrier coatings that provide thermal insulation to the turbine blades and combustion chambers allowing engines to be operated at higher temperatures, and hence higher efficiency, than uncoated engines. Specifically, we are developing an all-optical sensor for in-situ measurement of the temperature, and heat flux, across thermal barrier coatings, crucial heat transfer parameters for both "health monitoring" and design validation as well as reliability and life prediction.
As the life of the coating, the metal blades and vanes all depend on their maximum temperature, the temperature of the inner coating surface, which is in direct contact with the metal, is a vital but presently unknowable parameter. Likewise, the actual temperature of the coatings' outer surface, as distinct from the gas temperature at the surface, also affects coating life and durability. With measurements of the temperature difference across the thickness of the coating the heat flux can be determined.
The basis of our proposed sensor is the characteristic temperature-dependent luminescence from different rare-earth dopants that we incorporate within the crystal structure of existing thermal barrier coating materials. By placing the dopants at different levels in the coating it becomes a structured sensor whose signals come from the positions within the coating where the dopants are located, for instance at the inner and outer surfaces. Although the focus is on temperature measurement in thermal barrier coatings, the methodology, the protocols for selecting of dopants for high-temperature luminescence and the overall sensor design considerations are expected to be of value for other applications where it is important to measure high temperatures of materials and, in particular within structures of materials where optical pyrometer is not feasible or masked by thermal radiation.
An integral part of the program is that the graduate students will perform tests of the sensors at NASA Glenn Research Center using the laser-driven high heat flux test rig there, enabling them to also experience a different working environment and learning from research professionals and collaborators.

The proposal is being funded by the Thermal Transport and Thermal Processing Program of the Chemical and Transport Systems Division and the Sensors in Civil and Mechanical Systems Program in the Civil and Mechanical Systems Division.

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.

The proposed atom probe instrument will address and solve a wide range of fundamental and applied problems in ongoing and future research at the University of California, Santa Barbara. The atom probe instrument is capable of revealing the location and identifying most of the atoms in a material. The atom probe will be used to solve key problems in atomic scale structure and chemistry for ~15-25 research groups in Materials, Electrical Engineering, Chemical Engineering, Physics, Chemistry, and Geology. It will be used to analyze the three-dimensional structure and composition of materials for light emission and electronic devices, materials systems for advanced propulsion, energy generation, including gas turbines and nuclear reactors, and hypersonic flight. Dedicated space will be provided for the atom probe in UCSB?s Microscopy and Microanalysis Facility. The atom probe is an ideal tool for introducing future scientists to the wonders of the atomic scale structure of nature. We will offer a new course in our characterization course sequence. We will host a teachers and undergraduate students to work with atom probe techniques. We will take advantage of the new visualization capabilities of the UCSB Allosphere, which is a sphere, spanning three stories, which provides a fully immersive visual and audio environment. and is an integral component of UCSB?s California Nano Systems Institute.

The proposed atom probe instrument will address and solve a wide range of fundamental and applied materials problems in ongoing and future research at the University of California, Santa Barbara (UCSB). It will allow researchers at UCSB to perform three-dimensional, atomic resolution, compositional imaging and analysis with a local electron atom probe (LEAP). The LEAP will have laser pulsing capabilities for the analysis of low electrical conductivity materials including semiconductors, ceramics and geological materials. The atom probe will be used to solve key problems in atomic scale structure and chemistry for ~15-25 research groups in Materials, ECE, Chemical Engineering, Physics, Chemistry, and Geology and other departments at UCSB. In the area of electronic materials, the atom probe instrument will be used to solve key problems in interfacial chemistry and abruptness, alloy composition and homogeneity, and dopant and impurity distributions in wide bandgap semiconductors for light emission and electron devices, epitaxial materials for spintronics and materials for novel CMOS devices. In the area of nuclear materials, atom probe tomography will be used extensively to the study of nanoscale precipitates in nuclear steels. The structural materials group will benefit from a LEAP system for their work on high temperature materials systems for advanced propulsion, energy generation, including gas turbines and nuclear reactors, and hypersonic flight. Dedicated space will be provided for the atom probe in UCSB?s Microscopy and Microanalysis Facility. The atom probe is an ideal tool for introducing future scientists to the wonders of the atomic scale structure of nature. We will offer a new course in our characterization course sequence. We will host a secondary school teacher and an undergraduate student to work on atom probe techniques. We will take advantage of the new visualization capabilities of the UCSB Allosphere, which is an integral component of UCSB?s California Nano Systems Institute.

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.

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.

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.

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.