CuAgAu üçlü nanoalaşımların optimizasyonu ve erime dinamiği

Abstract

Bu çalışmada, N=23 ve N= 26 atomdan oluşan CuAgAu üçlü nanoalaşımların teorik bir çalışması, atomlar arası etkileşmeler Gupta çok cisim potansiyel enerji fonksiyonu ile modellenerek yapılmıştır.  Cu3AgnAu20-n (n=0-20) ve Cu4AgnAu22-n (n=0-22) üçlü nanoalaşımların tüm kompozisyonları için en düşük enerjili yapılar Basin Hopping algoritması kullanarak elde edilmiştir.  Nanoalaşımların kararlılığını incelemek için fazlalık enerji ve ikinci enerji farkı analizleri yapılmıştır.  Enerji analizleri sonucunda bulunan en kararlı nanoalaşımların erime davranışı Kanonik Moleküler Dinamik (MD) Simülasyon metodu kullanılarak incelenmiştir.  CuAgAu nanoalaşımların MD simülasyonları nanoalaşımların katı ve sıvı özelliklerini incelemek için düşük ve yüksek sıcaklıklarda gerçekleştirilmiştir.  CuAgAu nanoalaşımların erime noktasını hesaplamak için kalorik eğri, Lindemann kriteri ve radyal dağılım fonksiyonu hesaplanmıştır.  

Keywords

• Üçlü nanaolaşım,gupta potansiyeli,global optimizasyon,moleküler dinamik simülasyon,erime noktası

Optimization and melting dynamics of CuAgAu ternary nanoalloys

Abstract

In this study, a theoretical investigation of CuAgAu ternary nanoalloys, consisting of N = 23 and N = 26 atoms, was carried out by modelling interatomic interactions with the Gupta many-body potential energy function.  The lowest energy structures for all compositions of Cu3AgnAu20-n (n=0-20) and Cu4AgnAu22-n (n=0-22) ternary nanoalloys were obtained using the Basin Hopping algorithm.  Excess energy and second energy difference analyzes were performed to investigate the stability of nanoalloys.  The melting behavior of the most stable nanoalloys, found by energy analyzes, were investigated using the Canonical Molecular Dynamics Simulation method.  MD simulations of CuAgAu nanoalloys have been carried out at low and high temperatures to study solid and liquid properties of nanoalloys.  Caloric curve, Lindemann index and radial distribution function were calculated for estimating the melting point of the CuAgAu nanoalloys.

Keywords

• Ternary nanoalloy,gupta potential,global optimization,molecular dynamics simulation,melting point

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