Design of high T-g Zr-based metallic glasses using atomistic simulation and experiment

XY Liu and E Luber and D Mitlin and H Zhang, PHILOSOPHICAL MAGAZINE, 91, 3393-3405 (2011).

DOI: 10.1080/14786435.2011.580288

In this paper, we systematically investigate local atomic structures of Zr100-xAlx (0 <= x <= 72) alloys using molecular dynamics simulations. Radial distribution functions of Zr-Al configurations at 300 K indicate that Zr-Al metallic glasses form only when the Al atomic concentration is larger than 32%. Voronoi polyhedral analysis shows that Zr40Al60 has the highest fraction of < 0,0,12,0 > icosahedra around Al atoms, which are characteristic of amorphous microstructures. Variations of thermal expansion coefficient and heat capacity of Zr100-xAlx (40 <= x <= 72) metallic glasses as a function of temperature from 1100 to 800K reveal that Zr40Al60 has the highest transition temperature of 1008 K. To confirm the simulation results, Zr-Al metallic glasses were fabricated using co-sputtering deposition; differential scanning calorimetry testing suggests the highest crystallisation-onset temperature of above 920K is within Zr100-xAlx where 43 < x < 61. The experimental finding is in a good agreement with the simulation predictions.

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