Experimental and ab initio molecular dynamics simulation studies of liquid Al[subscript 60]Cu[subscript 40] alloy
X-ray diffraction and ab initio molecular dynamics simulation studies of molten Al{sub 60}Cu{sub 40} have been carried out between 973 and 1323 K. The structures obtained from our simulated atomic models are fully consistent with the experimental results. The local structures of the models analyzed using Honeycutt-Andersen and Voronoi tessellation methods clearly demonstrate that as the temperatures of the liquid is lowered it becomes more ordered. While no one cluster-type dominates the local structure of this liquid, the most prevalent polyhedra in the liquid structure can be described as distorted icosahedra. No obvious correlations between the clusters observed in the liquid and known stable crystalline phases in this system were observed.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 1005662
- Journal Information:
- Phys. Rev. B, Vol. 79, Issue (14) ; 2009; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- ENGLISH
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