Ab initio calculations of thermomechanical properties and electronic structure of vitreloy Zr41.2Ti13.8Cu12.5Ni10Be22.5
Küçük Resim Yok
Tarih
2016
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Amer Physical Soc
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
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.
Açıklama
Anahtar Kelimeler
Bulk Metallic-Glass, Total-Energy Calculations, Medium-Range Order, Molecular-Dynamics, Atomic-Structure, Fracture-Toughness, Cooling Rate, Liquid, Cu, Model
Kaynak
Physical Review B
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
94
Sayı
14
