The application discloses a preparation process of a high-performance Cu-Ni-Fe
alloy based on first-principle calculation design, and relates to the technical field of
alloy material preparation. The process constructs a precise Cu-Ni-Fe
ternary alloy thermodynamic
database by combining a
first principle with a CALPHAD method, determines a composition range based on
database calculation of a multivariate
phase diagram, optimizes the composition by calculating a
work function, an elastic constant and a
thermal expansion coefficient through a
first principle, and obtains a finished product through
smelting, heat treatment and forming
processing. The final
alloy has an atomic percentage composition of Cu 30%-75%, Ni 10%-30% and Fe 10%-30%, a tensile strength of greater than or equal to 816.4 MPa, a total elongation at break of greater than or equal to 34.27%, and a
thermal expansion coefficient of less than 20*10 ‑6 / K, and has excellent mechanical properties and
thermal stability, thereby solving the problems of blind composition design and large performance fluctuation of a traditional process and being suitable for multiple fields such as ocean
engineering and
electronic packaging.