The Novel Hybrid Ab Initio Model Of High Performance Structural Alloys Design For Fossil Energy Power Plants Email Page
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Performer:  Florida International University Location:  Miami, Florida
Project Duration:  08/01/2017 – 07/31/2020 Award Number:  FE0030585
Technology Area:  University Training and Research Total Award Value:  $250,000
Key Technology:  High Performance Materials DOE Share:  $250,000
Performer Share:  $0

Development of the Hybrid Ab Initio/CALPHAD Approach
Development of the Hybrid Ab Initio/CALPHAD Approach

Project Description

The project team will develop an ab initio approach to quickly design new high-performance structural alloys for use in fossil energy power plants. The specific project objectives are to (1) conduct density functional theory (DFT) simulations for the selected Fe-Co-Cr-Ni quaternary system; (2) develop a thermodynamic database specifically for the face centered cubic (FCC) phase of the selected system; (3) predict the compositions of new alloys in the selected system and compare them to experimental observations; (4) develop the hybrid high-throughput-DFT/CALPHAD model, which is capable of efficiently predicting the compositions of new alloys for multicomponent systems; and (5) apply the approach to make predictions on high entropy alloys (HEA) in an Al-Cr-Cu-Fe-Mn-Ni-Co multicomponent system.

Project Benefits

The project will culminate in the development of a hybrid model based on high-throughput DFT simulations and computational thermodynamics to provide guidance on how to identify new, multicomponent, high-performance structural alloys with much less computational effort. The model will address the extensive computational time needed for DFT when designing new alloys.

Presentations, Papers, and Publications

Contact Information

Federal Project Manager Maria Reidpath: maria.reidpath@netl.doe.gov
Technology Manager Briggs White: briggs.white@netl.doe.gov
Principal Investigator Yu Zhong: Yu.Zhong@fie.edu