Computational Capabilities for Predictions of Interactions at the Grain Boundary of Refractory Alloy


Effects of minor alloying elements.
Effects of minor alloying elements.
CFD Research Corporation
Website:  CFD Research Corporation
Award Number:  FE0005867
Project Duration:  03/14/2011 – 09/30/2014
Total Award Value:  $1,249,995
DOE Share:  $999,970
Performer Share:  $250,025
Technology Area:  Plant Optimization Technologies
Key Technology:  High Performance Materials
Location:  Huntsville, Alabama

Project Description

The objectives of this project are to develop, demonstrate, and validate computational capabilities for predictive analysis of interactions at the grain boundary of refractory alloys. The simulation capabilities will include Quantum Mechanics (QM) based ReaxFF potentials integrated into an open-source Molecular Dynamic (MD) code including the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS-MD) simulator developed by Sandia National Laboratories.

Project Benefits

This project will accelerate development of new materials that can improve the efficiency of slagging gasification equipment. Computer aided development of materials will significantly accelerate time-to-market for new, economically viable materials for use in fossil fuel systems. Improvements to high-temperature advanced-materials will promote the development of advanced gasification designs that can operate at higher temperatures and pressures, leading to improvements in efficiency, operational flexibility, and lower capital and operating costs.

Contact Information

Federal Project Manager 
Patricia Rawls:
Technology Manager 
Robert Romanosky:
Principal Investigator 
Alex Vasenkov:

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