Thermodynamic calculation and interatomic potential to predict the favored composition region for the Cu–Zr–Al metallic glass formation

Abstract

For the Cu-Zr-Al system, the glass forming compositions were firstly calculated based on the extended Miedema's model, suggesting that the amorphous phase could be thermodynamically favored over a large composition region. An n-body potential was then constructed under the smoothed and long-range second-moment-approximation of tight-binding formulism. Applying the constructed Cu-Zr-Al potential, molecular dynamics simulations were conducted using solid solution models to compare relative stability of crystalline solid solution versus its disordered counterpart. Simulations reveal that the physical origin of metallic glass formation is crystalline lattice collapsing while solute concentration exceeding the critical value, thus predicting a hexagonal composition region, within which the Cu-Zr-Al ternary metallic glass formation is energetically favored. The molecular dynamics simulations predicted composition region is defined as the quantitative glass-forming-ability or glass-forming-region of the Cu-Zr-Al system.

Atomic-scale dynamics of a model glass-forming metallic liquid: Dynamical crossover, dynamical decoupling, and dynamical clustering

“…There have been several other studies performed using MD simulations on Cu, Zr, Al based metallic glasses in the liquid, supercooled, and glassy states 13,15,16,[36][37][38][39][40] . Embedded Atom Method (EAM) force field 36 have been extensively used in studying this ternary system.…”

Formation and structure of Cu–Zr–Al ternary metallic glasses investigated by ion beam mixing and calculation

“…Based on the above formulas and MD simulation data in reference [14], the total and partial structure factors S(q)s of the Cu 12.6 Zr 40.5 Al 46.9 and Cu 32.7 Zr 6.7 Al 60.6 samples were calculated, and the results are shown in Fig. 3(a) and (b), respectively.…”

“…The composition of the two sets of as-deposited samples are determined by XRF to be Cu 12.6 Zr 40.5 Al 46.9 and Cu 32.7 Zr 6.7 Al 60.6 , which are exactly located in the amorphous formation region predicted by MD simulation [14]. Metallic glasses were obtained in the Cu 12.6 Zr 40.5 Al 46.9 and Cu 32.7 Zr 6.7 Al 60.6 samples upon ion beam mixing (IBM) in irradiation dose ranges of 3 × 10 15 to 5 × 10 15 and 1 × 10 15 to 5 × 10 15 Xe + /cm 2 , respectively.…”

“…To study the glass-forming-ability or glass-forming-region of the Cu-Zr-Al system, the long range smoothed second-momentapproximation of tight-binding potential for the Cu-Zr-Al system has been constructed by fitting the physical properties of Cu, Zr, Al and their compounds [14]. Based on the constructed potential, MD simulations were carried out using solid solution model to compare the relative stability of the crystalline solid solution versus its disordered counterpart as a function of solute concentration.…”

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

“…In the present study, the CueAl interatomic potential derived by Cui et al was adopted as it has been proven to be relevant in describing the interactions among the involved Cu and Al atoms. Concerning the details of the construction of the CueAl potential, the readers can refer to one of our recent publications [14].…”