Theoretical prediction of bulk glass forming ability (BGFA) of Ti–Cu based multicomponent alloys

Abstract The bulk glass forming ability (BGFA) of Ti–Cu based multicomponent alloys has been evaluated via theoretical modeling and computer simulation studies based on a combination of electronic theory of alloys in the pseudopotential approximation and the statistical thermodynamical theory of liquid alloys. The magnitude of atomic ordering energies, calculated by means of the electronic theory of alloys in the pseudopotential approximation, was subsequently used for calculation of the key thermodynamic parameters such as enthalpy, entropy and Gibbs free energy of mixing, viscosity, and critical cooling rate of the binary Ti–Cu and ternary Ti–Cu–X alloys. The potential alloying elements (X) can be divided in two groups defined by their effect on the variation of the negative heat of mixing and their influence on the critical cooling rate. Most of the predicted candidate alloying elements from either X I (Al, Si, Ag) or X II (Co, Ni, Fe, Sn, Be) and/or both groups have already been used successfully for the fabrication of new Ti–Cu based bulk metallic glasses. It was also shown that the critical cooling rate appears to be a more important parameter rather than the change in the negative heat of mixing for the prediction of candidate alloying elements improving BGFA.