期刊
PHYSICAL REVIEW B
卷 79, 期 14, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.144205
关键词
ab initio calculations; aluminium alloys; copper alloys; liquid alloys; liquid structure; liquid theory; molecular dynamics method; X-ray diffraction
资金
- NSF of China [60578046]
- Fudan High-End Computing Center
- Director for Energy Research, Office of Basic Energy Sciences
- [DE-AC02-06CH11357]
X-ray diffraction and ab initio molecular dynamics simulation studies of molten Al60Cu40 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.
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