CCS and Power Systems

Crosscutting Research - University Training and Research

Computational Studies of Physical Properties of Nb-Si Alloy

Project No: FE0003798

Program Background and Project Benefits

The intent of the Historically Black Colleges and Universities and Other Minority Institutions (HBCU/OMI) Research and Development (R&D) Program within the U.S. Department of Energy (DOE) Office of Fossil Energy (FE) is to establish a mechanism for cooperative FE R&D projects between DOE and the HBCU/OMI community; foster private sector participation, collaboration, and interaction with HBCU/OMI in FE R&D; provide for the exchange of technical information to raise the overall level of HBCU/OMI competitiveness with other institutions in the field of FE R&D; enhance educational and research training opportunities for tomorrow’s scientists by developing and supporting a broad-based research infrastructure; and position HBCU/OMI graduates to assume mainstream leadership and technical roles in America’s FE commerce.

The Crosscutting Research (CCR) Materials Program addresses materials requirements for all fossil energy systems, including materials for advanced power generation technologies such as coal gasification, coal fuel technologies, heat engines such as turbines, combustion systems, fuel cells, and carbon capture technologies. The program is led by the DOE National Energy Technology Laboratory (NETL) and is implemented through R&D agreements with other national laboratories, industry, and academia. The program strategy is to provide a materials technology base to ensure the success of advanced power generation systems being pursued by DOE.

In alignment with these programs, NETL is partnering with Tennessee State University (TSU) to develop computer-aided material design to accelerate the development of niobium (Nb)-silicon (Si) based refractory alloys for advanced energy applications.

This project will contribute to the development of materials to be used in power plant steam turbines operating at high temperature and pressure. Development of thermodynamic modeling and other simulations to guide the optimal design of Nb-Si-based alloy for use in advanced power generation systems will lead to higher operating efficiency and a corresponding reduction in carbon dioxide emission.


The overall goal is to provide insight into the mechanisms and processes that could lead to next generation hot section material operating at temperatures beyond 1350 °C, which could play an important role in achieving energy production with reduced harmful environmental effects. Specific objectives include (1) developing a supercell approach to evaluate physical properties of alloys which maintains various order and disorder bulk phases and interfaces, and (2) applying the supercell approach to Nb-Si based alloy to compute physical properties data that can be used for thermodynamic modeling and other simulations to guide the optimal design of Nb-Si-based alloy.

Project Details