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To deeply understand the effects of pressure on microstructural evolutions and mechanical properties, a molecular dynamics simulation study has been performed under pressures of 0–50 GPa for liquid Ni 64 Zr 36 alloy during solidification process. Adopting several microstructural analyzing methods, especially the cluster-type index method (CTIM-3) to analyze the local microstructures in the system, it is found that the icosahedral cluster (12 0 12 0 0 0 0 0 0) and the defect icosahedral cluster (12 0 8 0 0 0 2 2 0), (12 2 8 2 0 0 0 0 0) play a key role during the microstructural transitions. All the solidified structures are of amorphous structures consisted of various basic clusters and their combinations with different sizes. It is worth noting that all the glass transition temperature T g , main bond-types, main basic clusters and elastic constants are almost increased linearly with the increase of pressure. Especially, the amorphous structure formed under 50 GPa would possess the admirable microstructural configuration and excellent mechanical properties of materials. [ABSTRACT FROM AUTHOR]