Size and composition effect on structural properties and melting behaviors of Cu–Ag–Au ternary nanoalloys

Huseyin Yildirim () and Haydar Arslan
Additional contact information
Huseyin Yildirim: Yenice Vocational School, Karabük University, Yenice Campus, Karabük 78700, Turkey
Haydar Arslan: Department of Physics, Zonguldak Bülent Ecevit University, Zonguldak 67100, Turkey

International Journal of Modern Physics C (IJMPC), 2020, vol. 31, issue 06, 1-13

Abstract: 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).

Keywords: Ternary nanoalloys; Gupta potential; global optimization; molecular dynamics (search for similar items in EconPapers)
Date: 2020
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0129183120500783
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:31:y:2020:i:06:n:s0129183120500783

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0129183120500783

Access Statistics for this article

International Journal of Modern Physics C (IJMPC) is currently edited by H. J. Herrmann

More articles in International Journal of Modern Physics C (IJMPC) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().