Correlation between local structure of melts and glass forming ability for Al-based alloys: A first-principles study

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.