Molecular dynamics simulations of the melting of Al–Ni nanowires

Abstract

Molecular dynamics (MD) simulations were performed to investigate the influence of nickel (Ni) composition and nanowire thickness on the thermal properties of Al-x%Ni (at%) nanowires using the embedded atom model (EAM) potential. The melting of the nanowire was characterised by studying the temperature dependence of the cohesive energy and mean square displacement. The effect of the nanowire thickness on the cohesive energy, melting temperature, heat capacity as well as latent heat was studied in canonical ensemble. Moreover, the crystal stability of Al, Al-20%Ni, Al-40%Ni, Al-60%Ni, Al-80%Ni, Al₃Ni, Ni₃Al and Ni nanowires was studied at different temperatures using mean square displacement and cohesive energy.

Keywords:

• Al–Ni
• nanowire
• melting
• molecular dynamics simulation