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Microstructural analysis of the radial distribution function for liquid and amorphous Al
Ist Teil von
Journal of physics. Condensed matter, 2003-04, Vol.15 (14), p.2259-2267
Ort / Verlag
Bristol: IOP Publishing
Erscheinungsjahr
2003
Link zum Volltext
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
Constant-pressure molecular dynamics simulations and analysis of the local atomic structures have been performed to study the conventional and `inherent' structural evolution of liquid Al during rapid solidification. The results show that the radial distribution functions g (r) exhibit a second-peak splitting feature not only for the general structures of the amorphous states but also for the inherent structure of liquid states. The second peak of g(r) decomposes into three main components, each corresponding to different pairs. The first subpeak in the inherent structure of the liquid arises from 2211 and 2331 pairs (which correspond to triangles with a common side and the tetrahedral sharing a face respectively), while the first subpeak in the amorphous state arises from 2331 pairs; in both cases the second subpeak is due to the 2 101 pairs (linear trimers). The existence of a shoulder or the splitting in the second peak of g(r) in the amorphous state, and even in the undercooled liquid state, results mainly from the increase in number of and aggregation of the tetrahedra, which in turn give rise to the presence of entities with local icosahedral order.