Monte Carlo simulations to study the forming ability and atomic configuration of the Cu–Al amorphous alloys

Interatomic potential to predict the glass-forming ability of Ni–Nb–Mo ternary alloys

“…Nevertheless, there are still issues that how to evaluate the glass-forming abilities of Ni-Nb-Mo alloys with different compositions, and, furthermore, whether there exists an optimized alloy composition with the highest GFA in the predicted GFR. Recently, MC simulations have been corroborated to be valid and efficient to calculate the energy of solid solution in binary or ternary alloys [53]. From a thermodynamic perspective, the formation energy difference between the crystalline phase (solid solution) and the disordered phase The glass formation region (shaded area) derived from MD simulations with experimental data (red circles for IBM, red triangles for RS, red inverted triangles for SSR, and red rhombuses for MA) for the Ni-Nb-Mo system (amorphous alloy) could be considered as the driving force for amorphization [54].…”

Atomic approach to the optimized compositions of Ni–Nb–Ti glassy alloys with large glass-forming ability

“…In addition to the MD simulation, a sequence of Monte Carlo (MC) simulations was conducted to calculate the formation enthalpy of the solid solutions. 43 The initial solid solutions were constructed analog to those conducted in the MD simulation. Periodic boundary conditions were applied in the three axes.…”

On the competition between synchronous oxidation and preferential oxidation in Cu-Zr-Al metallic glasses

“…For amorphous Zr-Al binary alloys with medium GFA, synchronous oxidation of Zr and Al results in the formation of a single ternary amorphous Zr-Al-O oxide phase with a fixed composition of (Zr0.67Al0.33)O1.83, independent of the parent Zr-Al alloy composition (Zr74at.%Al26at.%-Zr32at.%Al68at.%), which is thermodynamically preferred [25]. Due to their very poor glassforming ability [38][39][40][41][42], thermal oxidation studies of amorphous Cu-Al binary alloys have not yet been reported. However, Al has a much higher affinity for O than Cu, suggesting the preferential formation of Al2O3 from the alloy, as indeed observed for oxidation studies of their crystalline Cu-Al counterparts [34,36].…”