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
Development of the Hybrid Ab Initio/CALPHAD Approach
Development of the Hybrid Ab Initio/CALPHAD Approach
Website: Florida International Unversity
Award Number: FE0030585
Project Duration: 08/01/2017 – 07/31/2020
Total Award Value: $250,000
DOE Share: $250,000
Performer Share: $0
Technology Area: University Training and Research
Key Technology: High Performance Materials
Location: Miami, Florida

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.

Contact Information

Federal Project Manager Maria Reidpath:
Technology Manager Briggs White:
Principal Investigator Yu Zhong:


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