In this work, the novel Ni-Pd-S bulk metallic glass (BMG) system is studied with combined CALPHAD (CALculation of PHAse Diagram) and experimental approaches. A thermodynamic database for the Ni-Pd-S system is first developed with an association model based on the critical literature review. Key experiments are performed as well for the examination of the phase boundaries, and for the investigation of thermophysical properties at eutectic composition and two intermetallic compositions (Ni_9.54Pd_7.46S₁₅ and Ni_9.93Pd_7.14S₁₅). The calculated isothermal sections and phases transition temperatures show good agreement with the experimental results.

The modelling of the undercooled liquid and the glass state take into account the heat capacity data obtained by DSC measurements of samples at various glass forming compositions. The two-state model¹ is applied for the description of the liquid-amorphous phases of pure elements. The model is then extended to its corresponding ternary system, where the modeled results are compared with experimental data and optimized accordingly. The description for the liquid-amorphous phase is used for the estimation of the driving force for nucleation at different compositions, which contributes as a vital factor for the evaluation of the glass forming ability.

[1] Agren, J., Cheynet, B., Clavaguera-Mora, M. T., Hack, K., Hertz, J., Sommer, F., & Kattner, U. (1995). GROUP 2: Extrapolation of the heat capacity in liquid and amorphous phases. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, 19(4), 449-480.