Fluid Phase Equilibria, Vol.335, 26-31, 2012
Dependence of self-diffusion coefficient, surface energy, on size, temperature, and Debye temperature on size for aluminum nanoclusters
Molecular dynamics simulations are performed to investigate the surface energy and self-diffusion coefficient in aluminum nanoclusters (Al-N) as a function of temperature, T (T=300-1100K), and size (N=108-4000 atoms, with N the number of atoms in the cluster), with the self-diffusion coefficient compared with the bulk limit. Debye temperature, cohesive energy, and average coordination number of Al-N are also explored as a function of the cluster size. The surface energy decreases as a function of size as well as temperature, and becomes very small at sizes larger than N >= 2000, while the average coordination number and the Debye temperature increase as a function of nanocluster size. The self-diffusion coefficient decreases with increasing size as N-2/3, while increasing as a function of temperature, and exhibits values substantially larger than in the bulk, quantitatively confirming the much greater structural freedom encountered of nanoscale systems. (C) 2012 Elsevier B.V. All rights reserved.