Project Summary

 In the current project titled, ”The Novel Hybrid Ab Initio Model of High Performance Structural Alloys Design for Fossil Energy Power Plants”, the PI, Dr. Yu Zhong (Worcester Polytechnic Institute, Mechanical Engineering), will mainly focus on developing a novel model which can make prediction of high performance structural alloys with at least 50% reduction in computational time needed by the current state-of-the-art methods.

We will develop a novel high-throughput computational modeling approach, which can quickly design new high performance structural alloys for the application of FE power plants. In the current project, the PI will mainly take in charge of high-throughput CALPHAD/DFT simulations and computational thermodynamics of the selected multicomponent alloy systems for the FE power plant applications.

The specific project objectives are as follows: 1.)HT-CALPHAD modeling on Al-Cr-Co-Ni-Fe system on bcc and fcc phase 2.) DFT simulations(enthalpy of formation and elastic constant calculations) for the selected Fe-Co-Cr-Ni quaternary system; 3.) Thermodynamic database development and elastic constant database development of fcc and bcc phase in Fe-Co-Cr-Ni based multicomponents alloy systems(including Al-Cr-Co-Ni-Fe, Fe-Co-Cr-Ni-Mn, and Fe-Cr-Co-Ni-Cu etc. )

The novel hybrid HT-CALPHAD/DFT approach

High-throughput calculations of BCC and FCC phases in Al-Co-Cr-Fe-Ni system

VEC-Average density-△T diagram: (a) BCC structures, (b)FCC structures

Elastic constant of Fe-Ni-Co ternary system (FCC structure)