CuAgAu üçlü nanoalaşımların optimizasyonu ve erime dinamiği

Hüseyin Yıldırım, Haydar Arslan

Öz


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.  


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