The chemical ordering and local pressure dependence for truncated octahedron PdAuRh nanoalloys

Garip A. K., Göcen T., ÜNLÜ N.

Physica Scripta, cilt.99, sa.8, 2024 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 99 Sayı: 8
  • Basım Tarihi: 2024
  • Doi Numarası: 10.1088/1402-4896/ad607c
  • Dergi Adı: Physica Scripta
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aerospace Database, Chemical Abstracts Core, Compendex, INSPEC, zbMATH
  • Anahtar Kelimeler: chemical ordering, local pressure, nanoalloys
  • İstanbul Gelişim Üniversitesi Adresli: Evet

Özet

The optimal chemical ordering configurations of 38-atom trimetallic Pdn Au(32−n)Rh6 nanoalloys with truncated octahedron (TO) geometry were determined through Monte Carlo Basin-Hopping algorithm employing the Gupta potential, followed by local relaxations. Variations in mixing energy were assessed to compare relative stability, revealing the lowest excess energy at Pd16Au16Rh6 composition at the Gupta level. Furthermore, a comprehensive analysis of local atomic pressure was conducted, exploring the factors influencing these pressures.