Thermodynamic limits of crystallization and the prediction of glass formation tendency

We have calculated the T0 curves for several Al-rare-earth binary alloys to assess the importance of the transport-based resistance to crystallization in the overall glass formation process and the general effectiveness of thermodynamic prediction of glass-forming ability. Our results show that the experimentally observed glass-forming compositions for Al-(Ce, Gd, Ho, Nd, Y, Dy) alloys strongly correlate with the composition range bounded by the T0curves associated with the relevant crystalline phases. This indicates that sluggish material transport, together with the tendency for clustering and other types of ordering at medium-range scale, is a key factor governing glass formation in these systems

Modeling of Thermodynamic Properties and Phase Equilibria for the Cu-Mg Binary System

The phase equilibria associated with the binary Cu-Mg system are analyzed by applying results from first-principles calculations to a general solution thermodynamics treatment. Differing from previously reported models, we employ a four-species association model for the liquid, while the terminal and intermediate solid phases are modeled as substitutional solutions with one or two sublattices, respectively. The zero-Kelvin enthalpies of formation for the intermediate compounds, Cu2Mg-C15 (cF24) and CuMg2-Cb (oF48) are computed using the Vienna Ab-initio Simulation Package (VASP). The Gibbs free energy functions for the individual phases are evaluated, and the resulting binary phase diagram is presented over the full composition range. While the phase diagram we propose exhibits only modest deviation from previously reported models of phase equilibria, our treatment provides better agreement with experimental reports of heat capacity and enthalpy of mixing, indicating a more self-consistent thermodynamic description of this binary system