The invention discloses a preparation process of a high-performance Cu-Ni-Fe
alloy calculated and designed based on a
first principle, and relates to the technical field of
alloy material preparation. According to the process, a precise Cu-Ni-Fe
ternary alloy thermodynamic
database is constructed by combining a
first principle with a CALPHAD method, a multivariate
phase diagram is calculated based on the
database to determine a component range, then optimized components of a
work function, an elastic constant and a
thermal expansion coefficient are calculated through the
first principle, and a finished product is obtained through
smelting, heat treatment and forming
machining. The final
alloy is composed of, by atomic percent, 30%-75% of Cu, 10%-30% of Ni and 10%-30% of Fe, the tensile strength is larger than or equal to 816.4 MPa, the total elongation at break is larger than or equal to 34.27%, the
thermal expansion coefficient is smaller than 20 * 10 <-6 > / K, the excellent
mechanical property and
thermal stability are achieved, the problems that component design is blind and performance fluctuation is large in a traditional process are solved, and the alloy is suitable for the fields of ocean
engineering,
electronic packaging and the like.