A first-principles and CALPHAD-assisted phase-field model for microstructure evolution: Application to Mo-V binary alloy systems

• DOI: 10.1016/j.matdes.2023.112443
• Publication Date: 2023-11-02T21:36:22Z
• Authors: Abhishek Kumar Th...; Sasa Kovacevic; Venkateswara Rao ...; Pierre A. Deymier; Krishna Muralidharan
• Keywords: Spinodal decomposition; CALPHAD; Miscibility

A multiscale computational framework combining the first-principles calculations and CALPHAD approach with phase-field method is presented to simulate microstructure evolution in multicomponent steel alloys. We demonstrate potential of by predicting microstructural elastically periodic arrays Mo-V binary sub-system. The utilizes using special quasi-random structures. Hitherto unavailable thermodynamic material properties alloy are obtained employing fed into model predict at different temperatures within miscibility gap region. In addition temperature cooling rates, incorporates role mechanical fields decomposition kinetics system. Regimes for rates which spinodal occurs identified. Applying external loading leads directional phase separation elastic inhomogeneity terms between two phases initiates alignment while eigenstrains applied control degree alignment. developed general extendable higher sub-systems