Development and Testing of Materials Design Software
Abstract
Short Work StatementFunds are provided to support the development and beta-testing of a software tool to analyse the topological features of the valence charge of molecules and solids.Overall MeritsThe analysis of the topology of the valance charge density function has proven useful in the elucidating the phenomena responsible for the mechanical properties of steels, aluminum alloys, and magnesium alloys. In chemistry, similar techniques have proven useful for elucidating the source of functionality in enzymes and drugs. The tools for generating the valence charge density function are extant and available widely, for example, VASP, Gaussian, and other commercial codes. The tools for analyzing the topology of these charge densities, however, are practically non-existent. Whilst the mathematical operations involved are widely known, implementation in a robust manner, using easy-to-use tools, is difficult. The investigator is a world leader in the topological analysis of valence charge density function and the nature of the chemical bond in solids, and is well versed in the application of the approach to problems in materials design. We anticipate that the software tool resulting from this activity will be highly useful in the field of the design and analysis of materials. For this reason, the Naval Materials Division recommends support for the project as proposed.ONR Mission/RelevanceFor the design of metals and alloys, the localized bonding structure is not defined. We are capable of using ab-initio calculation results to determine the internal energies of reference structures, to examine the thermochemical properties of the reference structures and idealized defects. These are valuable in determining the behaviors on the meso-scale, but it is difficult to find trends and rules for these behaviors that would provide valuable guidance for alloy design. A software tool that provides an ability to determine localized bond structure in metals, and characterizing and quantifying that bond structure, would be valuable for the design of alloys. Such a capability would lead to eventual capabilities to design new materials for defense and commercial applications.Contractor QualificationsThe proposed performer provides the unique capabilities and experience of the principal investigator/key personnel as described in the proposal. In addition, the performer possesses the necessary facilities for conduct of the proposed work. To the best of the program officer s knowledge, this performer has completed all previously funded work in a satisfactory manner.PI QualificationsThe Principal Investigator is highly qualified to execute the proposed project based on previous experience, publications, and presentations as described in the proposal.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Aug 12, 2016
- Source ID
- N000141612581
Entities
People
- Mark E Eberhart
Organizations
- Colorado School of Mines
- Office of Naval Research
- United States Navy