Influence of Composition on Phase Transition, Crystallization, and Glass Transition Temperatures of Fe1-x Cu x Alloys (x=0.2, 0.4, 0.5, 0.6, 0.8) Studied via Molecular Dynamics Simulations

TTT Giap and KH Pham, ACS OMEGA, 10, 34427-34437 (2025).

DOI: 10.1021/acsomega.5c02498

The article studies the effects of concentration, atomic number, and temperature on phase transition, crystallization, and glass temperature of the Fe1-x Cu x alloy (x = 0.2, 0.4, 0.5, 0.6, 0.8) by the molecular dynamics simulation method. The results show that, when the concentration of Cu doping in the Fe1-x Cu x alloy increases, the length of links Fe-Fe, Fe-Cu, and Cu-Cu changes greatly; the size of the alloy remains unchanged; the total energy of the system changes greatly; the crystallization at concentrations of 20% Cu and 80% Cu is shown through the number of face-centered cubic (FCC), hexagonal close-packed (HCP), and body-centered cubic (BCC) structural units increasing and the amorphous (Amor) unit decreasing. With a doping concentration of 80% Cu, the crystallization is the largest. Similarly, when the number of atoms increases, the crystallization process increases, but when the temperature increases, the crystallization process decreases. The results show that the relationship between the size, total energy of the system, and the number of atoms follows a first-order linear function; the glass temperature of the FeCu alloy is 700 K. In addition, when changing the influencing factors, the number of structural units of FCC, HCP, BCC, and Amor is very small because they have the link Fe-Cu, which is very small. The results are the basis for future experimental experiments to research and manufacture alloys for making magnetic sensors and data storage devices.

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