Interatomic Potential to Predict the Favored Glass-Formation Compositions and Local Atomic Arrangements of Ternary Al-Ni-Ti Metallic Glasses

QL Yang and JH Li and WS Lai and JB Liu and BX Liu, CRYSTALS, 12, 1065 (2022).

DOI: 10.3390/cryst12081065

An empirical potential under the formalism of second-moment approximation of tight-binding potential is constructed for an Al-Ni-Ti ternary system and proven reliable in reproducing the physical properties of pure elements and their various compounds. Based on the constructed potential, molecular dynamic simulations are employed to study metallic glass formations and their local atomic arrangements. First, a glass-formation range is determined by comparing the stability of solid solutions and their corresponding counterparts, reflecting the possible composition region energetically favored for the formation of amorphous phases. Second, a favored glass-formation composition subregion around Al0.05Ni0.35Ti0.60 is determined by calculating the amorphous driving forces from crystalline-to-amorphous transition. Moreover, various structural analysis methods are used to characterize the local atomic arrangements of Al0.05NixTi0.95-x metallic glasses. We find that the amorphous driving force is positively correlated with glass-formation ability. It is worth noting that the addition of Ni significantly increases the amorphous driving force configurations of fivefold symmetry and structural disorder in Al0.05NixTi0.95-x metallic glasses until the content of Ni reaches approximately 35 at%.

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