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The molecular-dynamics (MD) simulation was carried out to investigate the structure of medium-range order (MRO) of a liquid Al 5Fe 2 alloy. Prepeak is observed in the structure factor S(Q), which is considered as the signature of MRO. Results from MD simulation and experiment agree well with each other, which proves reliability of the simulation. It is found from the calculated Ashcroft-Langreth structure factors that there exists strong interactional force between atom Al and Fe, which results in the great concentration fluctuation, i.e. the chemical order, in the liquid Al 5Fe 2. Both the chemical order parameter, α , and the Bhatis-Thornton(BT)structure factors indicate the preference for unlike-neighbor bonds. It is seen from the low-Q domain of S(Q) and the concentration-concentration structure factor S CC(Q) that the prepeak mainly comes from the first peak of S CC(Q). The structural model, which reflects the characteristic of MRO, is also constructed .
The molecular-dynamics (MD) simulation was carried out to investigate the structure of medium-range order (MRO) of a liquid Al 5 Fe 2 alloy. Prepeak is observed in the structure factor S (Q), which is considered as the signature of MRO. Results from MD simulation and experiment agree well with each other, which proves reliability of the simulation. It is found from the calculated Ashcroft-Langreth structure factors that there strong interactional force between atom Al and Fe, which results in the great concentration fluctuation, ie the chemical order, in the liquid Al 5Fe 2. Both the chemical order parameter, α, and the Bhatis-Thornton (BT) structure factors indicate the preference for unlike-neighbor bonds. It is seen from the low-Q domain of S (Q) and the concentration-concentration structure factor S CC (Q) that the prepeak mainly comes from the first peak of S CC (Q). The structural model, which reflects the characteristic of MRO, is also constructed.