Ab initio calculations of thermomechanical properties and electronic structure of vitreloy Z r41.2 T i13.8 C u12.5 N i10 B e22.5
The thermomechanical properties and electronic structure of vitreloy (Zr41.2Ti13.8Cu12.5Ni10Be22.5) 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 thermomechanical properties in good agreement with the existing measurements. Detailed calculation of the electronic structure and bonding at the density functional level is obtained. 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 their values for discussion on the structural units in metallic glasses has similarly limited applications. On the other hand, we advocate the use of a quantum mechanical based metric, the total bond order density (TBOD), and their partial components or PBOD as valuable parameters to characterize the interatomic bonding in multicomponent glasses such as vitreloy.
Physics, Astronomy, and Materials Science
© 2016 American Physical Society
Hunca, Batu, Chamila Dharmawardhana, Ridwan Sakidja, and Wai-Yim Ching. "Ab initio calculations of thermomechanical properties and electronic structure of vitreloy Z r 41.2 T i 13.8 C u 12.5 N i 10 B e 22.5." Physical Review B 94, no. 14 (2016): 144207.
Physical Review B