fig8

Figure 8. CALPHAD and DFT-guided design of strength and TC alloys. (A) Isothermal section of the Al–Fe–Ni system at 600 °C; (B) Solidification paths predicted by different models; (C) Property variations. (A-C) adapted from Ref.^[49]. Copyright 2024, Elsevier; (D) Crystal structures of strengthening phases in the Mg-Zn-Zr System; (E) Mechanical properties; (F) Minimum thermal conductivities of four intermetallic compounds evaluated using the Cahill equation and Liu’s model. (D-F) adapted from Ref.^[98]. Copyright 2018, MDPI. CALPHAD: CALculation of PHAse Diagrams; DFT: density functional theory; TC: thermal conductivity; FCC: face-centered cubic; YS: yield strength; UTS: ultimate tensile strength; IACS: International Annealed Copper Standard.