Transport properties and Stokes-Einstein relation in Al-rich liquid alloys,The Journal of Chemical Physics

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Transport properties and Stokes-Einstein relation in Al-rich liquid alloys
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-06-27 15:37:14 , DOI: 10.1063/1.4954322
N. Jakse ₁ , A. Pasturel ₁

Affiliation

We use ab initio molecular dynamics simulations to study the transport properties and the validity of the Stokes-Einstein relation in Al-rich liquid alloys with Ni, Cu, and Zn as alloying elements. First, we show that the composition and temperature dependence of their transport properties present different behaviors, which can be related to their local structural ordering. Then, we evidence that the competition between the local icosahedral ordering and the local chemical ordering may cause the breakdown of the Stokes–Einstein relation even in the liquid phase. We demonstrate that this breakdown can be captured by entropy-scaling relationships developed by Rosenfeld and using the two-body excess entropy. Our findings provide a unique framework to study the relation between structure, thermodynamics, and dynamics in metallic melts and pave the way towards the explanation of various complex transport properties in metallic melts.

中文翻译：

富铝液态合金的输运性质和斯托克斯-爱因斯坦关系

我们使用从头开始分子动力学模拟，以研究以Ni，Cu和Zn为合金元素的富Al液态合金中Stokes-Einstein关系的传输性质和有效性。首先，我们表明它们的传输性质的成分和温度依赖性呈现不同的行为，这可能与它们的局部结构有序有关。然后，我们证明了局部二十面体有序与局部化学有序之间的竞争即使在液相中也可能导致斯托克斯-爱因斯坦关系破裂。我们证明了这种分解可以通过罗森菲尔德开发的熵标度关系并使用两体过量熵来捕获。我们的发现提供了一个独特的框架来研究结构，热力学，

更新日期：2016-06-28

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