38 Atomlu Ni-Pt-Cu Üçlü Nanoalaşımlarının Yapısal ve Dinamik Özellikleri

Yıl 2021, Cilt: 11 Sayı: 2, 114 - 122, 15.12.2021

Hüseyin Yıldırım Haydar Arslan

Öz

Bu çalışmada, Ni6PtnCu32-n (n=0-32) üçlü nanoalaşımların global optimizasyonları atomlar arası etkileşmeler Gupta çok cisim potansiyeli
ile modellenerek ve Basin-Hopping algoritması kullanılarak gerçekleştirilmiştir. Nanoalaşımların kararlılığı fazlalık enerji analizi ve
bağ sayısı analizi ile incelenmiştir. Optimizasyon sonucunda elde edilen tüm kompozisyonların global minimum yapıları, Moleküler
Dinamik (MD) simülasyonlarında başlangıç konfigürasyonları olarak alınmıştır. Ni6PtnCu32-n (n=0-32) üçlü nanoalaşımlarının erime
sıcaklıkları Kanonik topluluk (NVT) koşullarında MD simülasyonları ile incelenmiştir. Erime geçişlerini belirlemek için kalorik eğri
ve Lindemann kriteri kullanılmıştır. Ni6PtnCu32-n (n=0-32) üçlü nanoalaşımların MD simülasyonları sonucunda erime sıcaklıklarının
kompozisyona bağlı olarak dalgalanmalar gösterdiği tespit edilmiştir. Ayrıca, erime sürecinde optimizasyon sonucunda elde edilen en
kararlı kompozisyonların dinamik davranışları Bağ-Açı analizi (BAA) ve kare ortalama yer değiştirmelerin karekökü (RMSD) gibi
farklı analiz yöntemleri ile incelenmiştir.

Anahtar Kelimeler

Optimizasyon, erime sıcaklığı, nikel, platin, bakır

Structural and Dynamic Properties of 38-atom Ni-Pt-Cu Ternary Nanoalloys

Öz

In this study, global optimizations of Ni6PtnCu32-n (n=0-32) ternary nanoalloys were performed by modelling interatomic interactions
with Gupta many-body potential and by Basin Hopping algorithm. Stability of nanoalloys were investigated with the excess energy
analysis and bond number analysis. The global minimum structures of all compositions obtained as a result of optimization were
taken as the initial configurations in Molecular Dynamics (MD) simulations. Melting temperatures of Ni6PtnCu32-n (n=0-32) ternary
nanoalloys were investigated with the MD simulations in canonical ensemble conditions (NVT). Caloric curve and Lindemann
index were used to determine the melting transitions. As a result of MD simulations of Ni6PtnCu32-n (n=0-32) ternary nanoalloys, it
was determined that the melting temperatures fluctuate depending on the composition. Also, dynamic behaviours of the most stable
composition obtained as a result of optimization in melting process investigated by different analysis method such as Bond-angle
analysis (BAA) and root mean square displacement (RMSD).

Kaynakça

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