A molecular dynamics study: structural and thermal evolution of 147 atom ComAun nanoalloys
Yükleniyor...
Dosyalar
Tarih
2019
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, the classical molecular dynamics simulations in canonical ensemble conditions (NVT) were used to investigate the dynamical properties of bimetallic Co-Au nanoalloy clusters with the interatomic interactions modeled by Gupta many-body potential. Global optimizations were performed using basin-hopping algorithm for all compositions of 147 atom Co-Au bimetallic clusters. A structure based on icosahedron was obtained for the majority of the compositions. Structural analysis results showed that lower surface and cohesive energy of Au atoms give rise to Au atoms on the surface sites preferably. The global minimum structures were taken as the initial configurations for MD simulations. We obtained caloric curves and also Lindemann parameters to investigate melting transitions. In general, the melting temperatures were fluctuated around 675K for Au-rich compositions and 750K for Co-rich compositions.
Açıklama
Taran, Songul/0000-0001-8115-2169; Arslan, Haydar/0000-0002-6624-9314
WOS: 000471608100001
WOS: 000471608100001
Anahtar Kelimeler
Au-Co nanoalloys, Structural stability, Melting dynamics, Modeling and simulation
Kaynak
Journal Of Nanoparticle Research
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
21
Sayı
6
