Effect of aluminum nanoparticle size on phase transitions: a molecular dynamics study

ID Arellano-Ramírez and EAH Ladino and E Restrepo-Parra, INDIAN JOURNAL OF PHYSICS, 97, 4247-4252 (2023).

DOI: 10.1007/s12648-023-02759-z

Isothermal molecular dynamics simulations were carried out with the embedded-atom method as a potential to predict the melting and crystallization temperatures of nanometric sized aluminum particles in the range of 2-4nm. Simulated data predicted a decrease in the melting point T-m of aluminum nanoparticles with an increase in their inverse radius r(-1) according to an almost linear law. The data obtained predicted a higher value of melting temperature compared to crystallization by Delta T = 272K for a size of 4nm and, Delta T = 193K for 2nm. The T-m of the nanoparticles augmented with increasing size, from 720K for 2nm to 827K for 4nm. Furthermore, a linear extrapolation of the T-m as a function of the inverse of the cubic root of the number of atoms yielded a melting temperature of aluminum of 947 +/- 8K, which is similar to previous estimations. Finally, when the number of atoms increased the number of face-centered cubic (FCC) structural units also increased, and the amorphous structure decreased.

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