From atomic and electronic structures of molten multicomponent alloys to their glass-forming ability: First-principles simulations

The atomic and electronic structures of several well-selected Al70LM20EM10 (LM = Fe, Co and Ni, EM = Ti, Zr, Hf, V and Cr) melts were investigated systemically by the first-principles method. Structural parameters of liquid Al70LM20EM10, such as partial pair correlation functions and coordination numbers, reveal manifest change trends with LM and EM elements, and are closely correlated with the variations of their glass-forming ability as observed experimentally. LM elements (Fe, Co and Ni) have a strong interaction with Al atoms, while the LM–Al bond strength increases slightly from Fe to Ni. As EM elements added into liquid Al–LM alloys, the local structures around EM atoms change from Ti to Cr regularly that the Zr and Hf intend to be distributed uniformly in the Al–LM matrix while V and Cr like to be self-coordinated.