Mechanical properties and thermal stability of ZrCuAlx thin film metallic glasses: Experiments and first-principle calculations

In this work, we provide a holistic picture about the relationship between atomic structure, mechanical prop-erties, and thermal stability of ZrCuAlx thin film metallic glasses (TFMGs) varying the Al content from 0 to 12 at. %, carrying out a broad characterization involving experiments and ab initio molecular dynamic simulations (AIMD). We show that the addition of Al resulted in a change of average interatomic distances by-10 pm with the formation of shorter bonds (Al-Zr and Al-Cu), influencing the mechanical response (shear/elastic moduli and hardness) which increases by-15% for 12 at.% Al. Moreover, tensile tests on polymer substrate revealed a maximum value for the crack initiation strain of 2.1% for ZrCuAl9, while the strain-to-failure rapidly decreases at higher Al contents. The observed reduction in damage tolerance is correlated to a transition in atomic config-uration. Specifically, a maximum in density of full and defective icosahedral cluster population is observed at 9 at.% Al, inducing a more shear-resistant behavior to the material. Thermal stability is investigated by high -energy and conventional x-ray diffraction and electrical resistivity measurements as a function of the temper-ature. Glass transition (Tg) and crystallization (Tx) temperature increase by Al addition reaching 450 and 500 degrees C, respectively for ZrCuAl12. The increase in thermal stability is related to the reduction in atomic mobility due to the formation of shorter chemical bonds, inhibiting atomic reconfiguration during crystallization. In conclusion, we provide guidelines to the design of compositional-tailored ZrCuAlx TFMGs with tuned mechanical properties and thermal stability with potential impact on industrial applications.

Automated summary

In this work, the relationship between atomic structure, mechanical properties, and thermal stability of ZrCuAlx thin film metallic glasses (TFMGs) was investigated. The addition of Al resulted in changes in average interatomic distances and mechanical response. Higher Al content reduced damage tolerance but increased thermal stability. This study provides guidelines for the design of ZrCuAlx TFMGs with tailored mechanical properties and thermal stability.