Open AccessTight-binding molecular-dynamics study of melting behaviour of small silicon clu sters
Author(s) -
Wang JianWang,
Shaoqing
Publication year - 2003
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.52.2854
Subject(s) - molecular dynamics , tight binding , melting point depression , materials science , dynamics (music) , chemical physics , silicon , melting temperature , condensed matter physics , electronic structure , physics , chemistry , computational chemistry , composite material , metallurgy , acoustics
The Tight_binding molecular_dynamics(TBMD) has been used to study the melting behaviour of small silicon clusters Sinn=5—10. We report the calcu lated res ults of the latent heat of fusion Δμls and the melting temperature Tm as a function of cluster size. Δμls and Tm exhibit a s trong dependen ce on cluster size. The melting mechanisms of silicon clusters are distinguished from metal clusters. The melting of metal clusters can be described as a tran sition from a low_energy solid_like structure at low temperatures to a higher_en ergy liquid_like structure at high temperatures. At the transition temperature, metal clusters undergo a dynamics coexistence of the two states, while the silic on clusters undergo an intermediate state which is neither liquid_like structure nor solid_like structure. The melting points obtained by using different calcul ation methods and definitions also have been compared in this work.