کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1483725 | 991608 | 2009 | 8 صفحه PDF | دانلود رایگان |

First-principles molecular dynamics (MD) simulations are performed to study the structure and dynamics of liquid Al1−xSix (x = 0.0, 0.12, 0.2, 0.4, 0.6, 0.8) at the temperature of 1573 K. The composition dependence of static structure factors, pair correlation functions, and diffusion constants are investigated. We found that the structure of the liquid Al1−xSix alloys is strongly dependent on the composition. From our simulation and analysis, we can see that although liquid Al1−xSix is metallic, there are some degrees of covalent tetrahedral short-range order in the liquid. The degree of tetrahedral short-range order increases linearly as the Si concentration in the liquid increased. The diffusion coefficients of both Al and Si atoms in liquid Al1−xSix alloys at 1573 K are not very sensitive to the composition.
Journal: Journal of Non-Crystalline Solids - Volume 355, Issue 6, 1 March 2009, Pages 340–347