Project 9: Phase-field simulations of multiphase microstructural evolution in Mo-Si-based ternary alloy

Doctoral researchers 

Dr. Yuhan Cai (1^st cohort)
M. Sc. Kimiya Nournai Niaki (2^nd cohort) 
M. Sc. Binzi Hu (3^rd cohort) 

Supervisors 

Prof. Britta Nestler,
Prof. Bronislava Gorr

Project 

The aim of this subproject is to employ large-scale materials computations for the systematic investigation of the evolution of multiphase microstructures in high-temperature alloys. The phase-field approach has proven to be a powerful tool for studying microstructure evolution.

During the previous phases of the project, a phase-field approach based on the grand-potential formulation was combined with high-performance computing techniques to perform large-scale, three-dimensional and time-dependent simulations of the evolution of intermetallic compounds in the Mo–Si–Ti–(B) alloy system. By incorporating anisotropic interfacial and kinetic properties, the model enables the analysis of the effects of interfacial energies and interdiffusion on microstructure formation. 

In the next phase of the project (3^rd cohort), the phase-field framework will be extended to include thermo-mechanical coupling. This will enable the investigation of the interactions between microstructure evolution, temperature, and mechanical deformation in high-temperature alloy systems. The simulations will provide a deeper understanding of the relationships between processing conditions, microstructure evolution, and effective material properties. This understanding will support the development of quantitative digital microstructure surrogates for predicting the effective thermal and mechanical behaviour of high-temperature materials.