A Study on the Structural Features of Amorphous Nanoparticles of Ni by Molecular Dynamics Simulation

Abstract

This study deals with the impact of the heating rate (HR), temperature (T), and the number of atoms (N) on the structural features of amorphous nanoparticles (ANPs) of Ni by molecular dynamics simulation (MDS) with the Pak–Doyama pair interaction potential field (PD). The obtained results showed that the structural features of ANPs of Ni are significantly affected by the studied factors. The correlation between the size (D) and the N was determined to be D~N−1/3. The energy (E) was proportional to N−1, and the Ni-Ni link length was 2.55 Å. The glass transition temperature (Tg) derived from the E-T graph was estimated to be 630 K. An increase in the HR induced a change in the shape of the ANPs of Ni. Furthermore, raising the HR caused an enhancement in the D and a decrement in the density of atoms. The obtained results are expected to contribute to future empirical studies.