Impact of Interaction Potential on the Melting Temperature and Structural Characteristics of Nickel: A Molecular Dynamics Simulation Study

In this study, molecular dynamics (MD) simulation methods are employed to investigate the influence of various interaction potentials, including the Embedded Atom Method (EAM), U3_EAM, Angular Dependent Potential (ADP) and Modified Embedded Atom Method (MEAM), on the melting temperature and structural properties of nickel (Ni). The Ni system, consisting of 32[Formula: see text]000 atoms, is initialized at a temperature of 300[Formula: see text]K under periodic boundary conditions and a pressure of 0[Formula: see text]GPa. The impact of these interaction potentials on the structural characteristics of Ni is analyzed using several parameters, including the total energy function, specific heat capacity, radial distribution function, structural configuration distributions, and angular distribution. The results reveal a significant dependency of Ni’s melting temperature on the chosen interaction potential. Specifically, the EAM potential has the lowest melting temperature [Formula: see text] (1820[Formula: see text]K), U3_EAM has a temperature of 2010[Formula: see text]K, ADP is 2140[Formula: see text]K and MEAM is 2400[Formula: see text]K. Among them, the melting temperature using the EAM potential has the smallest value; this result is consistent with the experimental result, with deviations of only 5.3% from the experimentally determined melting temperature of Ni (1728[Formula: see text]K). The results of the EAM potential give more accurate results than the U3_EAM, ADP, and MEAM potentials. These findings provide key insights into the influence of the interaction potential force field on Ni’s structure. In addition, Ni metal has an FCC structure with a bond length of about 2.5[Formula: see text]Å. When the temperature increases, the bond length changes very slightly and the number of FCC structural units decreases. With the EAM interaction potential, the largest decrease in the number of FCC structural units occurs at the melting temperature of 1820[Formula: see text]K. Through the obtained results, it will be the basis for simulation and experimental researchers to be able to choose the appropriate potential force field for their future research to fabricate new Ni materials for photocatalysis, energy storage systems, and nanodevices.