COMPOSITIONAL AND MICROSTRUCTURAL DESIGN FOR ADDITIVE MANUFACTURING

This study presents a comprehensive framework for understanding the influence of composition and phase fractions on the coefficient of thermal expansion (CTE) and elastic properties in the Al-Fe-Ni ternary. The objective is to utilize thermodynamic phase calculations, first-principles property calculations, and experimental validation to enhance the prediction of material properties. The methodology leverages the calculation of phase diagrams (CALPHAD) to forecast phase presence within the ternary system, while density functional theory (DFT) calculations are employed to derive the CTE and elastic constants of various phases. Additionally, anticipatory values for bulk CTE and P-wave modulus in multi-phase compositions are calculated utilizing homogenization equations integrated with individual phase properties. Real-world components, specifically arc-melted samples from the ternary system, are manufactured and undergo detailed analyses, confirming the correlation of experimentally measured properties with the predicted phase and property trends. The findings underscore the significance of this novel approach for the property-informed design of alloys, joints, and functionally graded materials, paving the way for enhanced material performance in practical applications.