Melting and crystallization in Ni nanoclusters: The mesoscale regime Academic Article uri icon

abstract

  • We studied melting and freezing of Ni nanoclusters with up to 8007 atoms (5.7 nm) using molecular dynamics with the quantum-SuttenChen many-body force field. We find a transition from cluster or molecular behavior below 500 atoms to a mesoscale nanocrystal regime (well-defined bulk and surface properties) above 750 atoms (2.7 nm). We find that the mesoscale nanocrystals melt via surface processes, leading to Tm,N=Tm,bulkN1/3, dropping from Tm,bulk=1760K to Tm,336=980K. Cooling from the melt leads first to supercooled clusters with icosahedral local structure. For N<400 the supercooled clusters transform to FCC grains, but smaller values of N lead to a glassy structure with substantial icosahedral character.

published proceedings

  • The Journal of Chemical Physics

altmetric score

  • 3

author list (cited authors)

  • Qi, Y., ain, T., Johnson, W. L., & Goddard, W. A.

citation count

  • 329

complete list of authors

  • Qi, Yue||Çağin, Tahir||Johnson, William L||Goddard, William A

publication date

  • July 2001