This project will integrate high performance computer (HPC) simulation and experimental validation in material sciences to study the elastic constants, interface bonding, high-temperature microstructures, melting points, diffusion coefficients, and oxidation resistance of the proposed bond coat and top coat of Nb-based alloys. The project will explore new TBCs for Nb-based, high-temperature alloys and investigate their high-temperature properties.
The strategy of the Crosscutting Research Program at the National Energy Technology Laboratory (NETL) is to provide a materials technology base to assure the success of advanced power generation systems being pursued within the United States Department of Energy (DOE) Office of Fossil Energy (FE). These systems include advanced ultra-supercritical combustion (A-USC), integrated gasification combined cycle (IGCC), fuel cells, and gas turbines. Technology development is also required to enable carbon capture and storage to fulfill the DOE’s mission to achieve nearzero emissions for power generation. The foundation of this approach is focused on high-temperature materials research, including the development of new materials that have the potential to improve the performance and/or reduce the cost of existing fossil-fuel power generation technologies; development of materials for new advanced power generating systems; development of a technology-based synthesis and process lifecycle analysis; and performance characterization of advanced materials.
NETL has partnered with Southern University to develop an effective, high-quality thermal barrier coating (TBC) for niobium (Nb)-based high-temperature alloys. Southern University was selected as part of a program to promote fossil energy research among the nation’s Historically Black Colleges and Universities and Other Minority Institutions (HBCU/OMI). The program offers minority students valuable hands-on experience in developing technologies that promote efficient and environmentally safe use of fossil fuels.
This project will enhance U.S. energy security by integrating HPC simulation and experimental validation in material sciences that will make it possible to maintain a cost-competitive, environmentally acceptable, coal-based power generation option. Project success will enhance the ability of domestic boiler manufacturers to successfully build high-efficiency boilers for both domestic and international coal-fired power plant operators. Collaboration between Southern University and Louisiana State University and other national laboratories will be enhanced throughout the course of this project. It is also anticipated that such studies will lead to an atomic level understanding of novel TBCs for Nb-based high temperature alloys.
Goal and Objectives
The goal of this project is to develop and validate an HPC to predict the properties of novel TBCs. The isothermal oxidation and corrosiveness kinetics of TBCs for Nb-based alloy samples will be studied at high temperatures in an air environment using thermal-gravimetric analysis and differential scanning calorimetry. The primary theoretical method of investigation is the ab initio molecular dynamics method based on density functional theory.
Specific objectives for the project are: (1) perform interface energy HPC simulation on the bond coat/Nb-based alloy and top coat/bond coat interface models to screen potential bond coat candidates; (2) study the high-temperature properties and oxidation resistance capabilities of the bond coat/top coat Nb-based alloys through molecular dynamics simulation; and (3) perform experiments to determine the oxidation resistance of the most promising systems from the simulation.
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