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Calculation of alloying effect on formation enthalpy of TiCu intermetallics from first-principles calculations for designing Ti–Cu-system metallic glasses

Abstract The effect of alloying on the formation enthalpy of TiCu intermetallics was investigated via first-principles calculations to propose a new design method for Ti–Cu-system metallic glasses. The calculation results showed good agreement with the reported experimental results that Ni, Pd, Sn and Zr improve this system’s glass-forming ability. According to the calculation results, a Ti–Zr–Cu–Ga system was designed as a potential new bulk Ti-based metallic glass, and a bulk sample with a 2-mm diameter was fabricated.