Melting Dynamics of PdnPt(6-n)Au32 Nanoalloys with Truncated Octahedron Structure

Abstract

In this study, classical Molecular Dynamics simulations of canonical ensemble conditions (NVT) of Pd_nPt_(6-n)Au₃₂ nanoalloys with truncated octahedron structure were performed with two different heating rates to study the melting dynamics. In order to obtain the initial configurations to be used in MD simulations, the chemical ordering of the cluster was optimized with the Basin-Hopping algorithm, which would not allow changes in the truncated octahedron structure. Gupta many-body potential was used to model interatomic interactions. The caloric curves obtained and the Lindemann index variation graphs used to examine the melting transition show that the melting transition occurs within a certain temperature range and in the form of an isomerization. Unsharp caloric curve transitions are classified as glass-like transitions. The temperature range in which the isomerization takes place depends on the heating rate value.

Keywords

• Nanoalloy,Optimisation,Melting

Kesilmiş Oktahedron Yapısına Sahip PdnPt(6-n)Au32 Nanoalaşımlarının Erime Dinamiği

Abstract

Bu çalışmada, kesilmiş oktahedron yapısına sahip PdnPt(6-n)Au32 nanoalaşımlarının kanonik topluluk koşullarındaki (NVT) klasik Moleküler Dinamik simülasyonları, erime dinamiğini incelemek için iki farklı ısıtma oranı ile gerçekleştirilmiştir. MD simülasyonlarında kullanılacak başlangıç konfigürasyonlarını elde edebilmek için topağın kimyasal düzeni, kesilmiş oktahedron yapısında değişimlere izin vermeyecek şekilde Basin-Hopping algoritması ile optimize edilmiştir. Atomlar arası etkileşimleri modellemek için Gupta çok-cisim potansiyeli kullanılmıştır. Elde edilen kalorik eğriler ve erime geçişini incelemek için kullanılan Lindemann indeksi değişim grafikleri göstermektedir ki erime geçişi belirli bir sıcaklık aralığında ve bir izomerizasyon şeklinde gerçekleşmektedir. Keskin olmayan kalorik eğri geçişleri camsı benzeri geçiş olarak sınıflandırılmıştır. İzomerizasyonun gerçekleştiği sıcaklık aralığı ise ısıtma oranı değerine bağlı olarak değişmektedir.

Keywords

• nanoalaşım,optimizasyon,erime

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