Melting and glass transition for Ni clusters

作者：Teng Y.; Zeng X.^*; Zhang H.; Sun D.

来源：Journal of Physical Chemistry B, 2007, 111(9): 2309-2312.

DOI：10.1021/jp070061k

The melting of NiN clusters (N = 29, 50-150) has been investigated by using molecular dynamics (MD) simulations with a quantum corrected Sutton-Chen (Q-SC) many-body potential. Surface melting for Ni 147, direct melting for Ni79, and the glass transition for Ni29 have been found, and those melting points are equal to 540, 680, and 940 K, respectively. It shows that the melting temperatures are not only size-dependent but also a symmetrical structure effect; in the neighborhood of the clusters, the cluster with higher symmetry has a higher melting point. From the reciprocal slopes of the caloric curves, the specific heats are obtained as 4.1kB per atom for the liquid and 3.1kB per atom for the solid; these values are not influenced by the cluster size apart in the transition region. The calculated results also show that latent heat of fusion is the dominant effect on the melting temperatures (Tm), and the relationship between S and L is given.

• 出版日期2007
• 单位华东师范大学