Correlation between local structure of melts and glass forming ability for Al-based alloys: A first-principles study
Correlation between local structure of melts and glass forming ability for Al-based alloys: A first-principles study
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DOI：
10.1063/1.2773741
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发表时间：
2007-08
影响因子：
4
通讯作者：
T. Gu;J. Qin;X. Bian
中科院分区：
文献类型：
--
作者：
T. Gu;J. Qin;X. Bian
用第一性原理方法研究了几种精选的Al70Fe20EM10(EM=Ti，Zr，Hf，V，Cr)熔体的结构。这些熔体的结构和动力学性质随着不同的EM元素的加入而发生明显的变化，与实验中观察到的它们的玻璃形成的容易程度密切相关。EM、Al和Fe之间的相互作用对它们的玻璃形成能力起着重要的作用。在此基础上，提出了对多元金属玻璃熔体结构进行第一性原理模拟，在实验前选择含能添加剂元素的可能性。
The structures of several well-selected Al70Fe20EM10 (EM=Ti, Zr, Hf, V, and Cr) melts are investigated by first-principles method. The structural and dynamical properties of these melts, which change evidently with the addition of different EM elements, are closely correlated with the ease of their glass formation as observed in experiment. The interaction among EM, Al, and Fe plays an important role in their glass forming ability. Based on these results, the authors suggest that it should be possible to select energetic additive elements ahead of experiment for multicomponent metallic glasses by first-principles simulation on their molten structures.