Melting of icosahedral nickel clusters under hydrostatic pressure

Abstract

The thermal stabilities and melting behavior of icosahedral nickel clusters under hydrostatic pressure have been studied by constant-pressure molecular dynamics simulation. The potential energy and Lindemann index are calculated. The overall melting temperature exhibits a strong dependence on pressure. The Lindemann index of solid structure before melting varies slowly and is almost independent of pressure. However, after the clusters melt completely, the Lindemann index at the overall melting point strongly depends on pressure. The overall melting temperature is found to be increasing nonlinearly with increasing pressure, while the volume change during melting decreases linearly with increasing pressure. Under a high pressure and temperature environment, similar angular distributions were found between liquid and solid structures, indicating the existence of a converging local structure.

Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles

“…Especially, the melting point T m can be obtained by the sharp increase in 𝛿. At the temperature corresponding to the abrupt change, most of the atoms exhibit large amplitude diffusion in transition state, considered as melting of nanoparticle [57][58][59]. The melting points estimated from Fig.…”