Effect of cooling rates on clustering towards icosahedra in rapidly solidified Cu56Zr44 alloy
YJ Hu and DD Wen and YQ Jiang and YH Deng and P Peng, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 25, 533-543 (2015).
The rapid solidification processes of liquid Cu56Zr44 alloys at different cooling rates (gamma) were simulated by a molecular dynamics (MD) method. In order to assess the influence of cooling rate on the clustering tendency and degree towards icosahedrons, a ten-indices' cluster-type index method was suggested to characterize the local atomic structures in the super-cooled liquid and the rapidly solidified solid. And their clustering and ordering degrees as well as the packing density of icosahedral clusters were also evaluated by an icosahedral clustering degree (f(1)), the chemical order parameter (eta(alpha beta)) and densification coefficients (D-0, D-I and D-IS), respectively. Results show that the main local atomic configurations in Cu56Zr44 alloy system are Z12 clusters centered by Cu, and most of which are (12 0 12 0 0 0 0 0 0 0) standard icosahedra and (12 0 8 0 0 0 2 2 0 0) as well as (12 2 8 2 0 0 0 0 0 0) defective icosahedra. Below glass transition temperature (T-g), these icosahedral clusters will be coalesced to various icosahedral medium-range orders (IMROs) by IS linkages, namely, icosahedral bond, and their number N, size n, order parameter eta(alpha beta) as well as spatial distributions vary with gamma. As the cooling rate exceeds the critical value (gamma(c)) at which a glassy transition can take place, a lower cooling rate, e.g., gamma(1)=10(1) K/ns, is demonstrated to be favorable to uplift the number of icosahedra and enlarge the size of IMROs compared with the higher cooling rates, e.g., gamma(5)=10(5) K/ns, and their packing density and clustering degree towards icosahedra in the rapidly solidified solid can also benefit from the slow cooling process.
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