Nanoscale icosahedral packing in amorphous Mg50Ni50: An ab initio study
EPL, cilt.100, sa.2, 2012 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 100 Sayı: 2
- Basım Tarihi: 2012
- Doi Numarası: 10.1209/0295-5075/100/26002
- Dergi Adı: EPL
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Çukurova Üniversitesi Adresli: Evet
Özet
We present the atomic structure of amorphous Mg50Ni50 alloy based on an ab initio molecular-dynamics method. Our simulation reveals that Ni atoms form predominantly perfect or defective icosahedrons and a non-negligible amount of low coordinated prism-like structures. An ordered icosahedrons packing with a hexagonal symmetry is also observed in the model. The physical origin of a low activation energy for the crystallization and better hydrogenation in amorphous Mg50Ni50 is discussed. Copyright (C) EPLA, 2012