This research will use an integrated approach that combines computational materials design and experiments. These tools will simulate and determine key properties of new ODS alloy compositions: elastic constants, interface bonding, dislocation creep, and microstructures at high-temperatures and applied stresses. In addition, this research will help to train participating students at Southern University, in materials design, high-performance computing (HPC) simulation, and materials characterization research. Southern University is one of the nation’s historically black colleges and universities (HBCUs).
Ferritic oxide dispersion strengthened (ODS) steel alloys show promise for use at higher temperatures than conventional alloys due to their high-temperature oxidation resistance and dislocation creep properties. The development of ODS alloys with nanoscale powders of transition metal oxides (yttrium and chromium) dispersed in the matrix was based on the idea that impurities within the crystal can act as pinning centers for dislocations. ODS iron-chromium-aluminum alloys have demonstrated some unique properties at temperatures up to 1200 degrees Celsius (ºC). However, current ODS alloys do not have uniform dislocation creep resistance in all directions of applied stress and pressure. Current methods to improve dislocation creep resistance of materials at high-temperatures and pressures are limited to an expensive and time consuming trial and error method. The Department of Energy (DOE) National Energy Technology Laboratory (NETL) has partnered with Southern University to understand high-temperature dislocation creep processes at the atomic level which control high-temperature, high-pressure performance. Understanding these processes makes it possible to effectively select optimal ODS alloys for advanced fossil energy applications. The project team will identify improved ODS alloy compositions for high-temperature and high-pressure fossil energy applications and improved software codes for large-scale molecular dynamics simulations. Additionally, participating HBCU students will receive training in the area of computation-based design of new materials. Goals and Objectives
The goal of this project is to identify new ODS steel alloy compositions that have improved high-temperature mechanical and corrosion resistance properties for advanced fossil energy applications. The research team will apply ab initio molecular dynamics, atomic-level modeling, and computer simulation to examine promising ODS compositions and then experimentally validate the computation results. The project team will (1) build interface models of ODS alloy compositions; (2) perform interface energy and molecular dynamics/Monte Carlo HPC simulations on the ODS alloy models to identify promising compositions for high-temperature and high-pressure applications; and (3) perform experiments to determine the high-temperature oxidation and high-temperature/high-pressure dislocation creep properties of the most promising ODS systems identified from the simulations.
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