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Theory-Driven Protocols for Replacing Elemental Composition of Strategic Materials


Objective: Use theory and computing to expedite discovery of new, thermodynamically stable compounds as replacements for strategic materials that contain rare, expensive or difficult to obtain elements of the periodic table. Description: The angst surrounding scarce and strategic materials availability has prompted numerous workshops and policy studies focusing on what to do. Mitigating actions in the US, EU and Japan include: securing local and overseas resources, stockpiling, introducing recycling strategies, and, developing alternative materials. In the past, replacement strategies relied on locating known, well characterized materials and then engineering solutions around them, but, such replacement approaches are fraught with technological problems that often preclude success. This STTR takes a different approach to replacement strategies by focusing on new and unknown materials that are derived using theoretical tools. The purpose of this STTR is to provide a theory-based scientific framework allowing one to replace critical elements in a material (by judicious elemental selection and atomic positioning) such that the substituted material retains its original properties, or alternatively, by designing, de-novo, a completely new replacement material. The project has two inter-related parts: (i) discovery of new materials having properties comparable to those of an existing material for which replacement is needed; (ii) prediction of phase diagrams. The discovery component of this project can use high-throughput quantum screening, cluster expansion theory, informatics, or any other method capable of discovery and predicting properties of de-novo designed materials. Of special interest to this STTR project are techniques permitting a user to change the elemental composition of a material to obviate the need for expensive, rare or difficult to acquire elements of the periodic table. The second component of this project involves prediction of phase diagrams. Techniques including statistical mechanics, use of CALPHAD methodologies [1], etc., are acceptable. The computational tools used for this should be extensible and flexible enough to handle a wide range of alloys rather than a specific class or subset of alloys. This project should support the Materials Genome Initiative [2]. Phase I: In the phase I effort the investigators should provide a proof-of-concept demonstration that the methodology selected for the discovery component of the project has the capability of identifying new compounds, as well as showing that the method has the capacity to predict several relevant properties of the material. Included in this phase I effort should be a detailed plan of how a Phase II project would be conducted and ultimately how the computational tools would be transitioned to a commercial entity. Phase II: In Phase II the investigators should mature the work initiated in the first phase and include the ability to predict phase diagrams. Depending upon the method(s) to be implemented this work could include developing the code for using graphics processing units (GPUs), massive parallelization on high performance clusters, developing or incorporating required databases, and so forth. Upon maturation of the project, the software should include an easy-to-use interface (preferably a GUI), along with a user"s guide. The investigators should also develop the code so that it could be incorporated into more than one commercial package for general consumption, and develop a business strategy for the commercial product. Phase III: In phase III the investigators will transition their software or suite of software to one or more companies capable of marketing the product. In that regard the software could be integrated into an existing commercial product dedicated to Integrated Computational Materials Engineering (ICME) [3] or it may exist as a stand-alone component that supports the Materials Genome Initiative. PRIVATE SECTOR COMMERCIAL POTENTIAL/DUAL-USE APPLICATIONS: This software should allow for both military and non-military applications where new entities are to be used as replacements for materials containing rare, expensive, or difficult to acquire elements of the periodic table.
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