The thermo-mechanical properties and electronic structure of vitreloy (Zr 41.2 Ti 13.8 Cu 12.5 Ni 10 Be 22.5) are investigated using accurate ab initio molecular dynamic (AIMD) simulations and ab initio calculations. The structure of the model with 512 atoms is validated by comparison to the experimental data with calculated thermo mechanical properties in good agreement with the exisitng measurements. Detailed calculation of the electronic structure and bonding at the density functional level is obtained for the first time. It is revealed that the traditional definition of bond length in metallic glasses has a limited interpretation, and any theory based on geometrical consideration of the their values for discussion on the structural units in metallic glasses has similarly limited applications. On the other hand, we advocate the use of quantum mechanical based metric, the total bond order desity (TBOD) and their partial compoents or PBOD as valauble parameters to characterise the interatomic bonding in multi-component glasses such as vitrloy.
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