Size and composition effect on structural properties and melting behaviors of Cu-Ag-Au ternary nanoalloys
Yazarlar (2)
Doç. Dr. Hüseyin YILDIRIM Karabük Üniversitesi, Türkiye
Haydar Arslan Zonguldak Bülent Ecevit Üniversitesi, Türkiye
Makale Türü Açık Erişim Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı INTERNATIONAL JOURNAL OF MODERN PHYSICS C (Q3)
Dergi ISSN 0129-1831 Dergi Bilgileri (2020)
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce Basım Tarihi 06-2020
Kabul Tarihi – Yayınlanma Tarihi 25-03-2020
Cilt / Sayı / Sayfa 31 / 6 / 2050078–0 DOI 10.1142/S0129183120500783
Makale Linki http://dx.doi.org/10.1142/s0129183120500783
UAK Araştırma Alanları
Genel Fizik Atom, Molekül ve Lazer Fiziği
Özet
Structural optimization of ternary Cu–Ag–Au nanoalloys with 38 and 55 atoms was performed using the basin-hopping algorithm and the Gupta many-body potential was adopted to model interatomic interactions. The optimization results show that, while the Ag atoms prefer to segregate to the surface, Cu atoms were located at the core of the nanoalloy due to the higher surface and cohesive energy, whereas Au atoms mainly are located on the surface of the nanoalloys. It is found that the size has little effect on the segregation phenomena of Cu, Ag and Au atoms in the Cu–Ag–Au ternary nanoalloy. We estimated the melting temperatures of Cu–Ag–Au ternary nanoalloys using caloric curves and Lindemann index data obtained from classical molecular dynamics (MD) simulations. The results showed that the melting temperature is closely associated with the size and composition of the nanoalloys and varying the composition gives rise to a fluctuation in melting temperatures. Also, structural evolutions and dynamical behaviors of nanoalloys in melting process are investigated with root mean square displacement (RMSD).
Anahtar Kelimeler
Ternary nanoalloys | Gupta potential | global optimization | molecular dynamics
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Web of Science 17
Google Scholar 20
Size and composition effect on structural properties and melting behaviors of Cu-Ag-Au ternary nanoalloys

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