Regular Article

The local atomic pressures in 79 atom Pd-Ag-Pt truncated octahedron structure

¹ Department of Physics, Zonguldak Bülent Ecevit University, Zonguldak, Turkey
² Ahmet Erdoğan Vocational School of Health, Zonguldak Bülent Ecevit University, Zonguldak, Turkey

^* e-mail: akemal.garip@beun.edu.tr

Received: 12 February 2022
Received in final form: 28 March 2022
Accepted: 6 April 2022
Published online: 1 June 2022

Abstract

The best chemical ordering structures of 79-atom trimetallic Pd_nAg_(60−n)Pt₁₉ nanoalloys with truncated octahedron (TO) geometry were optimized and local relaxations were performed by using Monte Carlo Basin-Hopping algorithm within Gupta potential. The mixing energy variations were calculated to compare the relative stability. The lowest excess energy value was obtained at the compositions of Pd₂₅Ag₃₅Pt₁₉ at Gupta level. In addition, a detailed investigation of local atomic pressure has been carried out. The factors affecting local atomic pressures were discussed.