a b s t r a c tWe have studied the bonding and elastic properties of amorphous AlYB 14 using theoretical and experimental means. Based on pair distribution functions and Voronoi tessellation, the icosahedral bonding is expected. A rather large Young's modulus of 365 GPa is predicted for amorphous AlYB 14 .To verify these predictions, we have measured density, pair distribution functions, binding energy and elastic properties of Al-Y-B thin films synthesized by magnetron sputtering. The calculated and measured densities are with a deviation of 3.5% in good agreement. The measured binding energy and pair distribution functions are also consistent with icosahedral bonding. The measured Young's modulus is 305 719 GPa, which is 16% smaller than the theoretical value and hence in good agreement. Overall consistency between theory and experiments was obtained indicating that the computational strategy employed here is useful to describe correlations between bonding, elasticity, density as well as (chemical) short range order and may hence enable future knowledge-based design of these ternary borides which show great potential for surface protection applications.

In situ high-temperature X-ray diffraction experiments using high-energy photons and ab initio molecular dynamics simulations are performed to probe the temperature-induced changes in the topological short-range order in magnetron sputtered Co 67 B 33 metallic glass thin films. Based on this correlative experimental and theoretical study, the presence of B-Co-B rigid second-order structures at room temperature and the temperature-induced decrease in the population of these strongly bonded building blocks are inferred. This notion is consistent with experimental reports delineating the temperature dependence of elastic limit.